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

C14H10Cl2FN5 — CID 118624777

IUPAC3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10Cl2FN5/c15-9-5-7(19-14-20-13(18)21-22-14)6-10(16)12(9)8-3-1-2-4-11(8)17/h1-6H,(H4,18,19,20,21,22)
InChIKeyKSJZACVCZNSZPK-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.24
Rot. Bonds3

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

3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118624777) has the molecular formula C14H10Cl2FN5 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118624777
Molecular FormulaC14H10Cl2FN5
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10Cl2FN5/c15-9-5-7(19-14-20-13(18)21-22-14)6-10(16)12(9)8-3-1-2-4-11(8)17/h1-6H,(H4,18,19,20,21,22)
InChIKeyKSJZACVCZNSZPK-UHFFFAOYSA-N
XLogP4.24
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-((2,4-dichlorobenzyl)amino)benzyl)-1H-1,2,4-triazol-5-amine
CID 851510
2,6-dichloro-4-(5-(4-(trifluoromethyl)benzylamino)-1H-1,2,4-triazol-3-ylamino)benzonitrile
CID 78318114
5-N-(3,5-dichlorophenyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 78318169
N*3*-(3,5-Dichloro-phenyl)-N*5*-(3-trifluoromethyl-benzyl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318170
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
CID 85469946
N*3*-(2-Chloro-6-fluoro-4'-methanesulfonyl-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85469948
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2-fluorophenyl]methanesulfonamide
CID 85470058
3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470164
N-[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 118624893
3-N-[3,5-dichloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118624996
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625337
3-N-[3,5-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632466

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118624777) is 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccccc3F)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KSJZACVCZNSZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN5/c15-9-5-7(19-14-20-13(18)21-22-14)6-10(16)12(9)8-3-1-2-4-11(8)17/h1-6H,(H4,18,19,20,21,22).
What are the key properties of 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 338.17 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118624777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).