3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C14H10ClF2N5 — CID 118632479

IUPAC3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10ClF2N5/c15-10-6-8(19-14-20-13(18)21-22-14)2-3-9(10)7-1-4-11(16)12(17)5-7/h1-6H,(H4,18,19,20,21,22)
InChIKeyKWAMYDXHJMRIRF-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.73
Rot. Bonds3

About 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632479) has the molecular formula C14H10ClF2N5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632479
Molecular FormulaC14H10ClF2N5
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10ClF2N5/c15-10-6-8(19-14-20-13(18)21-22-14)2-3-9(10)7-1-4-11(16)12(17)5-7/h1-6H,(H4,18,19,20,21,22)
InChIKeyKWAMYDXHJMRIRF-UHFFFAOYSA-N
XLogP3.73
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632476
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 160942842
3-N-[4-(2-chlorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632484
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 85469997

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632479) is 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-c3ccc(F)c(F)c3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KWAMYDXHJMRIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N5/c15-10-6-8(19-14-20-13(18)21-22-14)2-3-9(10)7-1-4-11(16)12(17)5-7/h1-6H,(H4,18,19,20,21,22).
What are the key properties of 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 321.72 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).