3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine

C15H15ClN4S2 — CID 4272776

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4S2/c1-11-6-7-21-14(11)8-18-20-10-17-19-15(20)22-9-12-2-4-13(16)5-3-12/h2-7,10,18H,8-9H2,1H3
InChIKeyRMGTWJLIOQSYNK-UHFFFAOYSA-N
MW350.90 g/mol
LogP4.34
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine

3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine (PubChem CID 4272776) has the molecular formula C15H15ClN4S2 and a molecular weight of 350.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
PubChem CID4272776
Molecular FormulaC15H15ClN4S2
Molecular Weight350.90 g/mol
Exact Mass350.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4S2/c1-11-6-7-21-14(11)8-18-20-10-17-19-15(20)22-9-12-2-4-13(16)5-3-12/h2-7,10,18H,8-9H2,1H3
InChIKeyRMGTWJLIOQSYNK-UHFFFAOYSA-N
XLogP4.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
CID 851524
N-{3-[(2-fluorobenzyl)thio]-4H-1,2,4-triazol-4-yl}-N-(2-thienylmethyl)amine
CID 3965361
N-benzyl-N-{3-[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 833959
5-(4-Chlorophenyl)-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 3565022
5-(4-Chlorophenyl)-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3155609
N-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 834053
N-(4-chlorobenzyl)-3-[(2-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 851523
3-[(5-Chlorothiophen-2-yl)methylsulfanyl]-1-[(2-ethylphenyl)methyl]-1,2,4-triazole
CID 69011340
3-[(5-Chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole
CID 69011341
(7R)-5-(4-chlorophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708906
(7S)-5-(4-chlorophenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708908
N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 1647335

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine (CID 4272776) is 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine is Cc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is RMGTWJLIOQSYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S2/c1-11-6-7-21-14(11)8-18-20-10-17-19-15(20)22-9-12-2-4-13(16)5-3-12/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine?
3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 350.90 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4272776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).