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

C13H18ClN5S — CID 81160581

IUPACN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCn1nnnc1Sc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C13H18ClN5S/c1-13(2,3)15-8-9-5-6-11(10(14)7-9)20-12-16-17-18-19(12)4/h5-7,15H,8H2,1-4H3
InChIKeyAHUQOTKHIRITBW-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.90
Rot. Bonds4

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

N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 81160581) 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-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
PubChem CID81160581
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC NameN-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCn1nnnc1Sc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C13H18ClN5S/c1-13(2,3)15-8-9-5-6-11(10(14)7-9)20-12-16-17-18-19(12)4/h5-7,15H,8H2,1-4H3
InChIKeyAHUQOTKHIRITBW-UHFFFAOYSA-N
XLogP2.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81160685
N-[[3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805045
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
N-[[2-chloro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805748
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 166384491
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841
N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 81149762
2-chloro-6-(1-methyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63802351
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (CID 81160581) is N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine is Cn1nnnc1Sc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is AHUQOTKHIRITBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5S/c1-13(2,3)15-8-9-5-6-11(10(14)7-9)20-12-16-17-18-19(12)4/h5-7,15H,8H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.84 g/mol, XLogP of 2.90, 4 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-2-amine is sourced from PubChem (CID 81160581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).