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

C9H9Cl2N5 — CID 86295212

IUPAC5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C9H9Cl2N5/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)
InChIKeyMRQVHWOBNLBMCD-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.90
Rot. Bonds3

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

5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 86295212) has the molecular formula C9H9Cl2N5 and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID86295212
Molecular FormulaC9H9Cl2N5
Molecular Weight258.11 g/mol
Exact Mass257.02
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C9H9Cl2N5/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)
InChIKeyMRQVHWOBNLBMCD-UHFFFAOYSA-N
XLogP2.90
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.90
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-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766472
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
N*3*-(3,5-Dichloro-phenyl)-N*5*-(3-trifluoromethyl-benzyl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318170
N5-benzyl-N3-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 78318959
4-((3-(3,5-dichlorophenylamino)-1H-1,2,4-triazol-5-ylamino)methyl)benzonitrile
CID 78319026

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 86295212) is 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MRQVHWOBNLBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5/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-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 258.11 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86295212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).