1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole

C13H12ClFN6 — CID 72887404

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCc1nc(Cn2ccnn2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN6/c1-2-12-17-13(8-20-6-5-16-19-20)21(18-12)9-3-4-11(15)10(14)7-9/h3-7H,2,8H2,1H3
InChIKeyHGMRZVHIMWFASN-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.26
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole

1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 72887404) has the molecular formula C13H12ClFN6 and a molecular weight of 306.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID72887404
Molecular FormulaC13H12ClFN6
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCc1nc(Cn2ccnn2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN6/c1-2-12-17-13(8-20-6-5-16-19-20)21(18-12)9-3-4-11(15)10(14)7-9/h3-7H,2,8H2,1H3
InChIKeyHGMRZVHIMWFASN-UHFFFAOYSA-N
XLogP2.26
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
CID 97435047
1-[(2-fluoro-5-methylphenyl)methyl]triazole
CID 167796375
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
CID 155966337
2-[1-(3-chloro-4-fluorophenyl)-5-[2-(methanesulfonamido)ethyl]-1,2,4-triazol-3-yl]acetamide
CID 72911814
1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
CID 169041952
5-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-fluoropyridine
CID 79728001
1-[(3,5-dichlorophenyl)methyl]triazole
CID 167791841
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
7-(3-chloro-4-fluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358348
1-[(3-chlorophenyl)methyl]triazole
CID 12811466

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole (CID 72887404) is 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole is CCc1nc(Cn2ccnn2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is HGMRZVHIMWFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6/c1-2-12-17-13(8-20-6-5-16-19-20)21(18-12)9-3-4-11(15)10(14)7-9/h3-7H,2,8H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole?
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 306.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 72887404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).