N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C12H16ClN5S — CID 6485929

IUPACN-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyLTUOABMJNVATEH-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.14
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485929) has the molecular formula C12H16ClN5S and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485929
Molecular FormulaC12H16ClN5S
Molecular Weight297.81 g/mol
Exact Mass297.08
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyLTUOABMJNVATEH-UHFFFAOYSA-N
XLogP2.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485929) is N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is LTUOABMJNVATEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).