1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine

C15H21ClN4S — CID 107049700

IUPAC1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSc1ccccc1Cl)Cc1cn(C)nn1
InChIInChI=1S/C15H21ClN4S/c1-3-8-17-13(9-12-10-20(2)19-18-12)11-21-15-7-5-4-6-14(15)16/h4-7,10,13,17H,3,8-9,11H2,1-2H3
InChIKeyULNOULMFZGDERT-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.17
Rot. Bonds8

About 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine

1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine (PubChem CID 107049700) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
PubChem CID107049700
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC Name1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSc1ccccc1Cl)Cc1cn(C)nn1
InChIInChI=1S/C15H21ClN4S/c1-3-8-17-13(9-12-10-20(2)19-18-12)11-21-15-7-5-4-6-14(15)16/h4-7,10,13,17H,3,8-9,11H2,1-2H3
InChIKeyULNOULMFZGDERT-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
CID 107049649
1-(2-chlorophenyl)sulfanyl-4-methyl-N-propylpentan-2-amine
CID 66141176
1-(3,4-dichlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
CID 107048898
1-(2-chlorophenyl)sulfanyl-3-(furan-3-yl)-N-propylpropan-2-amine
CID 83175659
1-(2-chlorophenyl)sulfanyl-3-(furan-2-yl)-N-propylpropan-2-amine
CID 83175758
5-methyl-1-(1-methyltriazol-4-yl)-N-propylhexan-2-amine
CID 107048801
4-(4-methylphenyl)-1-(1-methyltriazol-4-yl)-N-propylbutan-2-amine
CID 107064323
1-(2-chlorophenyl)sulfanyl-N-ethyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049697
N-[1-(2-chloro-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064044
[1-(1-methyltriazol-4-yl)-3-phenylsulfanylpropan-2-yl]hydrazine
CID 107066129
N-[1-(5-chlorofuran-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064238
1-(2-methylphenyl)sulfanyl-3-(2-methyltetrazol-5-yl)-N-propylpropan-2-amine
CID 107049689

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine (CID 107049700) is 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine is CCCNC(CSc1ccccc1Cl)Cc1cn(C)nn1.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine?
The InChIKey is ULNOULMFZGDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c1-3-8-17-13(9-12-10-20(2)19-18-12)11-21-15-7-5-4-6-14(15)16/h4-7,10,13,17H,3,8-9,11H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine?
1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine has a molecular weight of 324.88 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 107049700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).