5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol

C33H49N7O4S — CID 143344544

IUPAC5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol
SMILESC=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12.CC.CC.CO
InChIInChI=1S/C28H33N7O3S.2C2H6.CH4O/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29;3*1-2/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38);2*1-2H3;2H,1H3/b8-7+,19-11+,20-10+,25-13-;;;
InChIKeyZIXPAGBUJLNIEE-UAMLUDOJSA-N
MW639.87 g/mol
LogP5.78
Rot. Bonds14

About 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol

5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol (PubChem CID 143344544) has the molecular formula C33H49N7O4S and a molecular weight of 639.87 g/mol. Its IUPAC name is 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol.

Molecular Properties

Compound Name5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol
PubChem CID143344544
Molecular FormulaC33H49N7O4S
Molecular Weight639.87 g/mol
Exact Mass639.36
IUPAC Name5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol
SMILESC=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12.CC.CC.CO
InChIInChI=1S/C28H33N7O3S.2C2H6.CH4O/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29;3*1-2/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38);2*1-2H3;2H,1H3/b8-7+,19-11+,20-10+,25-13-;;;
InChIKeyZIXPAGBUJLNIEE-UAMLUDOJSA-N
XLogP5.78
TPSA162.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.87
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol with MolForge

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Related Compounds

(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
CID 143346555
(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid;ethane
CID 143346554
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143344545

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol?
The IUPAC name of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol (CID 143344544) is 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol.
What is the SMILES notation for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol?
The canonical SMILES for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol is C=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12.CC.CC.CO.
What is the InChIKey of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol?
The InChIKey is ZIXPAGBUJLNIEE-UAMLUDOJSA-N. The full InChI is InChI=1S/C28H33N7O3S.2C2H6.CH4O/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29;3*1-2/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38);2*1-2H3;2H,1H3/b8-7+,19-11+,20-10+,25-13-;;;.
What are the key properties of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol?
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol has a molecular weight of 639.87 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol is sourced from PubChem (CID 143344544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).