3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole

C16H21N3 — CID 142902860

IUPAC3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
SMILESC=C/C=C(C(=C\C=C/C)\C(=C)C)/n1c(C)nnc1C
InChIInChI=1S/C16H21N3/c1-7-9-11-15(12(3)4)16(10-8-2)19-13(5)17-18-14(19)6/h7-11H,2-3H2,1,4-6H3/b9-7-,15-11+,16-10+
InChIKeyXOFZMOSVRMJFQK-GRRAMOLPSA-N
MW255.36 g/mol
LogP4.00
Rot. Bonds5

About 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole

3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole (PubChem CID 142902860) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
PubChem CID142902860
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole
SMILESC=C/C=C(C(=C\C=C/C)\C(=C)C)/n1c(C)nnc1C
InChIInChI=1S/C16H21N3/c1-7-9-11-15(12(3)4)16(10-8-2)19-13(5)17-18-14(19)6/h7-11H,2-3H2,1,4-6H3/b9-7-,15-11+,16-10+
InChIKeyXOFZMOSVRMJFQK-GRRAMOLPSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-Ethenyl-5-(1-fluoroethenyl)-3-methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123332773
3-methyl-4-[(2E)-4-methylpenta-2,4-dien-2-yl]-5-(trifluoromethyl)-1,2,4-triazole
CID 141951063
4-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-propan-2-yl-1,2,4-triazole
CID 164090840
3,5-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517831
(8Z)-8-ethylidene-2,6,7-trimethyl-5-methylidene-[1,2,4]triazolo[1,5-a]pyridine
CID 60042571
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
CID 91107915
CID 91107915
5,6-Bis(ethenyl)-3-methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123240038
5-(1-Chloroethenyl)-6-ethenyl-3-methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123374902
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4-ethenyl-6-methylidenepyridin-1-ide
CID 123725012
5-Ethenyl-3,6-dimethyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123987415
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole (CID 142902860) is 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole is C=C/C=C(C(=C\C=C/C)\C(=C)C)/n1c(C)nnc1C.
What is the InChIKey of 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole?
The InChIKey is XOFZMOSVRMJFQK-GRRAMOLPSA-N. The full InChI is InChI=1S/C16H21N3/c1-7-9-11-15(12(3)4)16(10-8-2)19-13(5)17-18-14(19)6/h7-11H,2-3H2,1,4-6H3/b9-7-,15-11+,16-10+.
What are the key properties of 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole?
3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole has a molecular weight of 255.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3E,5E,7Z)-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]-1,2,4-triazole is sourced from PubChem (CID 142902860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).