5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C9H9ClFN5 — CID 129132054

IUPAC5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C9H9ClFN5/c1-12-8-14-9(16-15-8)13-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyBPFPVPBFDKYVKO-UHFFFAOYSA-N
MW241.66 g/mol
LogP2.38
Rot. Bonds3

About 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129132054) has the molecular formula C9H9ClFN5 and a molecular weight of 241.66 g/mol. Its IUPAC name is 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID129132054
Molecular FormulaC9H9ClFN5
Molecular Weight241.66 g/mol
Exact Mass241.05
IUPAC Name5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C9H9ClFN5/c1-12-8-14-9(16-15-8)13-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15,16)
InChIKeyBPFPVPBFDKYVKO-UHFFFAOYSA-N
XLogP2.38
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N5-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 76819
N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
3-[4-(3-chlorophenyl)piperazino]-1H-1,2,4-triazol-5-amine
CID 1474429
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
N-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766468
N-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766488
5-N-(3,5-dichlorophenyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 78318169
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 844263
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819058
N5-benzyl-N3-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 78318959
[(4-chlorophenyl)amino](1H-1,2,4-triazol-3-ylamino)methane-1-thione
CID 4243255

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 129132054) is 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CNc1n[nH]c(Nc2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BPFPVPBFDKYVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN5/c1-12-8-14-9(16-15-8)13-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H3,12,13,14,15,16).
What are the key properties of 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 241.66 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129132054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).