3-chloro-1-pent-4-enyl-1,2,4-triazole

C7H10ClN3 — CID 131222986

IUPAC3-chloro-1-pent-4-enyl-1,2,4-triazole
SMILESC=CCCCn1cnc(Cl)n1
InChIInChI=1S/C7H10ClN3/c1-2-3-4-5-11-6-9-7(8)10-11/h2,6H,1,3-5H2
InChIKeyHQPHJBDUCUNDFU-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.90
Rot. Bonds4

About 3-chloro-1-pent-4-enyl-1,2,4-triazole

3-chloro-1-pent-4-enyl-1,2,4-triazole (PubChem CID 131222986) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-chloro-1-pent-4-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-1-pent-4-enyl-1,2,4-triazole
PubChem CID131222986
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name3-chloro-1-pent-4-enyl-1,2,4-triazole
SMILESC=CCCCn1cnc(Cl)n1
InChIInChI=1S/C7H10ClN3/c1-2-3-4-5-11-6-9-7(8)10-11/h2,6H,1,3-5H2
InChIKeyHQPHJBDUCUNDFU-UHFFFAOYSA-N
XLogP1.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole, 1-(2-propenyl)-
CID 572564
1-(But-3-en-1-yl)-1H-1,2,4-triazole
CID 11147711
1-Pent-1-en-2-yl-1,2,4-triazole
CID 20397459
1-(5-Methylhexa-1,5-dien-3-yl)-1,2,4-triazole
CID 91429396
Trimethyl-[5-(1,2,4-triazol-1-yl)pent-1-en-3-yl]silane
CID 140982525
1-(2-Ethylbut-3-enyl)-1,2,4-triazole
CID 140994090
1-Hex-2-enyl-1,2,4-triazole
CID 140996416
4-Pent-4-enyl-1,2,4-triazole
CID 168886728
1-Pent-4-enyl-1,2,4-triazole
CID 19886504
4-(But-3-en-1-yl)-4H-1,2,4-triazole
CID 45087149
1-But-3-en-2-yl-1,2,4-triazole
CID 63810525
1-(2-Methylidenebutyl)-1,2,4-triazole
CID 66038311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pent-4-enyl-1,2,4-triazole?
The IUPAC name of 3-chloro-1-pent-4-enyl-1,2,4-triazole (CID 131222986) is 3-chloro-1-pent-4-enyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-1-pent-4-enyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-1-pent-4-enyl-1,2,4-triazole is C=CCCCn1cnc(Cl)n1.
What is the InChIKey of 3-chloro-1-pent-4-enyl-1,2,4-triazole?
The InChIKey is HQPHJBDUCUNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c1-2-3-4-5-11-6-9-7(8)10-11/h2,6H,1,3-5H2.
What are the key properties of 3-chloro-1-pent-4-enyl-1,2,4-triazole?
3-chloro-1-pent-4-enyl-1,2,4-triazole has a molecular weight of 171.63 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pent-4-enyl-1,2,4-triazole is sourced from PubChem (CID 131222986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).