N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

C15H21ClN4S — CID 63809896

IUPACN-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nnc(Sc2cccc(Cl)c2CNCC(C)C)n1C
InChIInChI=1S/C15H21ClN4S/c1-10(2)8-17-9-12-13(16)6-5-7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3
InChIKeyWPBSJZLXCWYIFG-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.67
Rot. Bonds6

About N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63809896) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63809896
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC NameN-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nnc(Sc2cccc(Cl)c2CNCC(C)C)n1C
InChIInChI=1S/C15H21ClN4S/c1-10(2)8-17-9-12-13(16)6-5-7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3
InChIKeyWPBSJZLXCWYIFG-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[(2-chloro-6-thiophen-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 63806915
N-[[2-chloro-6-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63806514
N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63814905
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
CID 79517455
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
CID 63516151
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
CID 63516480
N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63566563
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 113431904
N-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 65181406
N-[[2-chloro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805748

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 63809896) is N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is Cc1nnc(Sc2cccc(Cl)c2CNCC(C)C)n1C.
What is the InChIKey of N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WPBSJZLXCWYIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c1-10(2)8-17-9-12-13(16)6-5-7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3.
What are the key properties of N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 324.88 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63809896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).