1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole

C13H19N3 — CID 129035089

IUPAC1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole
SMILESC/C=C\C(=C(/C)c1ncn(C)n1)C1(C)CC1
InChIInChI=1S/C13H19N3/c1-5-6-11(13(3)7-8-13)10(2)12-14-9-16(4)15-12/h5-6,9H,7-8H2,1-4H3/b6-5-,11-10-
InChIKeyUEJDVAMRNPKGOV-VIFBMRGNSA-N
MW217.32 g/mol
LogP2.96
Rot. Bonds3

About 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole

1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole (PubChem CID 129035089) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole
PubChem CID129035089
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole
SMILESC/C=C\C(=C(/C)c1ncn(C)n1)C1(C)CC1
InChIInChI=1S/C13H19N3/c1-5-6-11(13(3)7-8-13)10(2)12-14-9-16(4)15-12/h5-6,9H,7-8H2,1-4H3/b6-5-,11-10-
InChIKeyUEJDVAMRNPKGOV-VIFBMRGNSA-N
XLogP2.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole (CID 129035089) is 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole is C/C=C\C(=C(/C)c1ncn(C)n1)C1(C)CC1.
What is the InChIKey of 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole?
The InChIKey is UEJDVAMRNPKGOV-VIFBMRGNSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-6-11(13(3)7-8-13)10(2)12-14-9-16(4)15-12/h5-6,9H,7-8H2,1-4H3/b6-5-,11-10-.
What are the key properties of 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole?
1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 129035089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).