N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C13H18ClN5S — CID 81160685

IUPACN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nnnn2C)c(Cl)c1
InChIInChI=1S/C13H18ClN5S/c1-9(2)7-15-8-10-4-5-12(11(14)6-10)20-13-16-17-18-19(13)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyNPYVGGDAKPCSNW-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.76
Rot. Bonds6

About N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81160685) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID81160685
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC NameN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nnnn2C)c(Cl)c1
InChIInChI=1S/C13H18ClN5S/c1-9(2)7-15-8-10-4-5-12(11(14)6-10)20-13-16-17-18-19(13)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyNPYVGGDAKPCSNW-UHFFFAOYSA-N
XLogP2.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805045
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 81160581
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
CID 81160117
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
N-[[2-chloro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805748
2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63807138
N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 166384491
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 81160685) is N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2nnnn2C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is NPYVGGDAKPCSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5S/c1-9(2)7-15-8-10-4-5-12(11(14)6-10)20-13-16-17-18-19(13)3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81160685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).