3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine

C16H15ClN4S — CID 2473006

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1cccc(-c2nnc(SCc3ccccc3Cl)n2N)c1
InChIInChI=1S/C16H15ClN4S/c1-11-5-4-7-12(9-11)15-19-20-16(21(15)18)22-10-13-6-2-3-8-14(13)17/h2-9H,10,18H2,1H3
InChIKeyOQVRUPNZOZBIAJ-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.91
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine

3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 2473006) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID2473006
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1cccc(-c2nnc(SCc3ccccc3Cl)n2N)c1
InChIInChI=1S/C16H15ClN4S/c1-11-5-4-7-12(9-11)15-19-20-16(21(15)18)22-10-13-6-2-3-8-14(13)17/h2-9H,10,18H2,1H3
InChIKeyOQVRUPNZOZBIAJ-UHFFFAOYSA-N
XLogP3.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 937474
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
CID 7594891
3-[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 24570485
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2408204

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine (CID 2473006) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine is Cc1cccc(-c2nnc(SCc3ccccc3Cl)n2N)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is OQVRUPNZOZBIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-11-5-4-7-12(9-11)15-19-20-16(21(15)18)22-10-13-6-2-3-8-14(13)17/h2-9H,10,18H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine?
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 330.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2473006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).