3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine

C9H19N5S — CID 64620207

IUPAC3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1nnnn1C
InChIInChI=1S/C9H19N5S/c1-5-6-10-7(2)8(3)15-9-11-12-13-14(9)4/h7-8,10H,5-6H2,1-4H3
InChIKeyXYCWATVLLQKTLS-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.08
Rot. Bonds6

About 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine

3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine (PubChem CID 64620207) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
PubChem CID64620207
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1nnnn1C
InChIInChI=1S/C9H19N5S/c1-5-6-10-7(2)8(3)15-9-11-12-13-14(9)4/h7-8,10H,5-6H2,1-4H3
InChIKeyXYCWATVLLQKTLS-UHFFFAOYSA-N
XLogP1.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine (CID 64620207) is 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine is CCCNC(C)C(C)Sc1nnnn1C.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine?
The InChIKey is XYCWATVLLQKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c1-5-6-10-7(2)8(3)15-9-11-12-13-14(9)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine?
3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine has a molecular weight of 229.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 64620207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).