3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole

C10H14ClN3 — CID 163497051

IUPAC3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole
SMILESC/C=C\C(=C/CCl)c1ncn(CC)n1
InChIInChI=1S/C10H14ClN3/c1-3-5-9(6-7-11)10-12-8-14(4-2)13-10/h3,5-6,8H,4,7H2,1-2H3/b5-3-,9-6+
InChIKeyCRPNOOQQTDENDX-PAEKIZANSA-N
MW211.70 g/mol
LogP2.50
Rot. Bonds4

About 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole

3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole (PubChem CID 163497051) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole
PubChem CID163497051
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole
SMILESC/C=C\C(=C/CCl)c1ncn(CC)n1
InChIInChI=1S/C10H14ClN3/c1-3-5-9(6-7-11)10-12-8-14(4-2)13-10/h3,5-6,8H,4,7H2,1-2H3/b5-3-,9-6+
InChIKeyCRPNOOQQTDENDX-PAEKIZANSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 52.50
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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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89912468
1-Methyl-3(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-1,2,4-triazole
CID 10932009
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
8-Methyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 69916467
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
5-(4-Methylhepta-1,3-dien-2-yl)-1-propan-2-yl-1,2,4-triazole
CID 124024347
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 129215715
ethane;4-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methyl-1,2,4-triazole
CID 141913335
6-methyl-9H-[1,2,4]triazolo[1,5-a]azepine
CID 143498487
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-1,2,4-triazole
CID 143921755

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole (CID 163497051) is 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole is C/C=C\C(=C/CCl)c1ncn(CC)n1.
What is the InChIKey of 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole?
The InChIKey is CRPNOOQQTDENDX-PAEKIZANSA-N. The full InChI is InChI=1S/C10H14ClN3/c1-3-5-9(6-7-11)10-12-8-14(4-2)13-10/h3,5-6,8H,4,7H2,1-2H3/b5-3-,9-6+.
What are the key properties of 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole?
3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole has a molecular weight of 211.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-1-chlorohexa-2,4-dien-3-yl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 163497051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).