1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine

C12H15ClN4S — CID 114065068

IUPAC1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2ncnn2C)cc1Cl
InChIInChI=1S/C12H15ClN4S/c1-8(14)5-9-3-4-10(6-11(9)13)18-12-15-7-16-17(12)2/h3-4,6-8H,5,14H2,1-2H3
InChIKeyGAENMRGOZVNZSE-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.51
Rot. Bonds4

About 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine

1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (PubChem CID 114065068) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
PubChem CID114065068
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2ncnn2C)cc1Cl
InChIInChI=1S/C12H15ClN4S/c1-8(14)5-9-3-4-10(6-11(9)13)18-12-15-7-16-17(12)2/h3-4,6-8H,5,14H2,1-2H3
InChIKeyGAENMRGOZVNZSE-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 104603306
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanol
CID 104604395
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114061124
[5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 104603463
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridin-2-amine
CID 104604869
(1R)-1-[3-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431914
(1R)-1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]ethanol
CID 104604414
1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 114065041
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212
N-methyl-1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]ethanamine
CID 104603311

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (CID 114065068) is 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is CC(N)Cc1ccc(Sc2ncnn2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The InChIKey is GAENMRGOZVNZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-8(14)5-9-3-4-10(6-11(9)13)18-12-15-7-16-17(12)2/h3-4,6-8H,5,14H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine has a molecular weight of 282.80 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 114065068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).