4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C17H24ClN5S — CID 1156390

IUPAC4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1
InChIInChI=1S/C17H24ClN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3
InChIKeyFQOZTQPYGDCDIK-UHFFFAOYSA-N
MW365.93 g/mol
LogP3.66
Rot. Bonds7

About 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1156390) has the molecular formula C17H24ClN5S and a molecular weight of 365.93 g/mol. Its IUPAC name is 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1156390
Molecular FormulaC17H24ClN5S
Molecular Weight365.93 g/mol
Exact Mass365.14
IUPAC Name4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1
InChIInChI=1S/C17H24ClN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3
InChIKeyFQOZTQPYGDCDIK-UHFFFAOYSA-N
XLogP3.66
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Related Compounds

({5-[(3-chloroanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
CID 3167409
4-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 659545
Cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1082178
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-(4-chloro-phenyl)-amine
CID 648763
2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 652479
{5-[(3-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 652528
Cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 656069
(4-Chloro-phenyl)-[4-ethyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156406

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 1156390) is 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1.
What is the InChIKey of 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is FQOZTQPYGDCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3.
What are the key properties of 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 365.93 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1156390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).