3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine

C12H14Cl2N4S — CID 7570021

IUPAC3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESCC(C)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N
InChIInChI=1S/C12H14Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-5-8(13)3-4-10(9)14/h3-5,7H,6,15H2,1-2H3
InChIKeyJCEKQWXKECVERX-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.71
Rot. Bonds4

About 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine

3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 7570021) has the molecular formula C12H14Cl2N4S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID7570021
Molecular FormulaC12H14Cl2N4S
Molecular Weight317.25 g/mol
Exact Mass316.03
IUPAC Name3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
SMILESCC(C)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N
InChIInChI=1S/C12H14Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-5-8(13)3-4-10(9)14/h3-5,7H,6,15H2,1-2H3
InChIKeyJCEKQWXKECVERX-UHFFFAOYSA-N
XLogP3.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7582351
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7915695
3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
CID 5193529
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7582582
3-(2,5-dichlorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861963
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7582608
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7915698
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7582446
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7915713
1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 3530471

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine (CID 7570021) is 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine is CC(C)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N.
What is the InChIKey of 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is JCEKQWXKECVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-5-8(13)3-4-10(9)14/h3-5,7H,6,15H2,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine?
3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 317.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7570021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).