1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole

C10H12ClN3 — CID 118349332

IUPAC1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
SMILESC=C(/C(C)=C\C=C/CCl)n1cncn1
InChIInChI=1S/C10H12ClN3/c1-9(5-3-4-6-11)10(2)14-8-12-7-13-14/h3-5,7-8H,2,6H2,1H3/b4-3-,9-5-
InChIKeyQTXTWDJHRKTTAP-YSXYLNKBSA-N
MW209.68 g/mol
LogP2.49
Rot. Bonds4

About 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole

1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole (PubChem CID 118349332) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
PubChem CID118349332
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
SMILESC=C(/C(C)=C\C=C/CCl)n1cncn1
InChIInChI=1S/C10H12ClN3/c1-9(5-3-4-6-11)10(2)14-8-12-7-13-14/h3-5,7-8H,2,6H2,1H3/b4-3-,9-5-
InChIKeyQTXTWDJHRKTTAP-YSXYLNKBSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole (CID 118349332) is 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole is C=C(/C(C)=C\C=C/CCl)n1cncn1.
What is the InChIKey of 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole?
The InChIKey is QTXTWDJHRKTTAP-YSXYLNKBSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-9(5-3-4-6-11)10(2)14-8-12-7-13-14/h3-5,7-8H,2,6H2,1H3/b4-3-,9-5-.
What are the key properties of 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole?
1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole has a molecular weight of 209.68 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 118349332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).