ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide

C25H29N5O2 — CID 144793788

IUPACethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide
SMILESC=C(C)c1cc(-n2cncn2)cc(-c2cccc(C#CC(O)CCN(C)C=O)c2)n1.CC
InChIInChI=1S/C23H23N5O2.C2H6/c1-17(2)22-12-20(28-15-24-14-25-28)13-23(26-22)19-6-4-5-18(11-19)7-8-21(30)9-10-27(3)16-29;1-2/h4-6,11-16,21,30H,1,9-10H2,2-3H3;1-2H3
InChIKeyWKDRZYYZYZXSBW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.58
Rot. Bonds7

About ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide

ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide (PubChem CID 144793788) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide.

Molecular Properties

Compound Nameethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide
PubChem CID144793788
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Nameethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide
SMILESC=C(C)c1cc(-n2cncn2)cc(-c2cccc(C#CC(O)CCN(C)C=O)c2)n1.CC
InChIInChI=1S/C23H23N5O2.C2H6/c1-17(2)22-12-20(28-15-24-14-25-28)13-23(26-22)19-6-4-5-18(11-19)7-8-21(30)9-10-27(3)16-29;1-2/h4-6,11-16,21,30H,1,9-10H2,2-3H3;1-2H3
InChIKeyWKDRZYYZYZXSBW-UHFFFAOYSA-N
XLogP3.58
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793652
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471115
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
2-(2-methoxy-4-prop-2-enylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422403

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide?
The IUPAC name of ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide (CID 144793788) is ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide.
What is the SMILES notation for ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide?
The canonical SMILES for ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide is C=C(C)c1cc(-n2cncn2)cc(-c2cccc(C#CC(O)CCN(C)C=O)c2)n1.CC.
What is the InChIKey of ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide?
The InChIKey is WKDRZYYZYZXSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.C2H6/c1-17(2)22-12-20(28-15-24-14-25-28)13-23(26-22)19-6-4-5-18(11-19)7-8-21(30)9-10-27(3)16-29;1-2/h4-6,11-16,21,30H,1,9-10H2,2-3H3;1-2H3.
What are the key properties of ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide?
ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide has a molecular weight of 431.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-hydroxy-5-[3-[6-prop-1-en-2-yl-4-(1,2,4-triazol-1-yl)-2-pyridinyl]phenyl]pent-4-ynyl]-N-methylformamide is sourced from PubChem (CID 144793788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).