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

C13H17ClN4S — CID 81159845

IUPACN-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2nncn2C)c(Cl)c1
InChIInChI=1S/C13H17ClN4S/c1-9(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-8-18(13)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyMDBCTTADRISJKR-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.12
Rot. Bonds5

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

N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 81159845) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
PubChem CID81159845
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC NameN-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2nncn2C)c(Cl)c1
InChIInChI=1S/C13H17ClN4S/c1-9(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-8-18(13)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyMDBCTTADRISJKR-UHFFFAOYSA-N
XLogP3.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81160313
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81159409
3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63089221
N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63805813
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63805463
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81160685
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine (CID 81159845) is N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Sc2nncn2C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is MDBCTTADRISJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-9(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-8-18(13)3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 296.83 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81159845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).