4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine

C12H16ClN5S — CID 106387282

IUPAC4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1CSc1cccc(Cl)c1
InChIInChI=1S/C12H16ClN5S/c13-10-4-3-5-11(8-10)19-9-12-15-16-17-18(12)7-2-1-6-14/h3-5,8H,1-2,6-7,9,14H2
InChIKeyKXMFLIPBOCIAFN-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.36
Rot. Bonds7

About 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine

4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine (PubChem CID 106387282) has the molecular formula C12H16ClN5S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
PubChem CID106387282
Molecular FormulaC12H16ClN5S
Molecular Weight297.81 g/mol
Exact Mass297.08
IUPAC Name4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1CSc1cccc(Cl)c1
InChIInChI=1S/C12H16ClN5S/c13-10-4-3-5-11(8-10)19-9-12-15-16-17-18(12)7-2-1-6-14/h3-5,8H,1-2,6-7,9,14H2
InChIKeyKXMFLIPBOCIAFN-UHFFFAOYSA-N
XLogP2.36
TPSA69.62 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 ≤ 52.36
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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Related Compounds

4-[5-[(4-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
CID 106387362
3-[5-[(4-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]propan-1-amine
CID 66144586
3-[5-[(3-fluorophenyl)sulfanylmethyl]tetrazol-1-yl]propan-1-amine
CID 66072941
4-[5-[(4-bromophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
CID 106387271
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]butan-1-amine
CID 114182253
3-[(1-benzyltetrazol-5-yl)methylsulfanyl]aniline
CID 79127892
3-[5-[(3-chlorophenyl)methyl]tetrazol-1-yl]propan-1-ol
CID 84759511
2-[5-[(2-fluorophenyl)sulfanylmethyl]tetrazol-1-yl]ethanamine
CID 66052129
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554470
4-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]butan-1-amine
CID 114182228

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine (CID 106387282) is 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine is NCCCCn1nnnc1CSc1cccc(Cl)c1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine?
The InChIKey is KXMFLIPBOCIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c13-10-4-3-5-11(8-10)19-9-12-15-16-17-18(12)7-2-1-6-14/h3-5,8H,1-2,6-7,9,14H2.
What are the key properties of 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine?
4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 106387282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).