4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile

C13H22N6S — CID 63053368

IUPAC4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCSc1nnnn1C1CCCC1
InChIInChI=1S/C13H22N6S/c1-10(2)15-11(9-14)7-8-20-13-16-17-18-19(13)12-5-3-4-6-12/h10-12,15H,3-8H2,1-2H3
InChIKeyOZFQSWJDFWXCLL-UHFFFAOYSA-N
MW294.43 g/mol
LogP2.16
Rot. Bonds7

About 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile

4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 63053368) has the molecular formula C13H22N6S and a molecular weight of 294.43 g/mol. Its IUPAC name is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile
PubChem CID63053368
Molecular FormulaC13H22N6S
Molecular Weight294.43 g/mol
Exact Mass294.16
IUPAC Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCSc1nnnn1C1CCCC1
InChIInChI=1S/C13H22N6S/c1-10(2)15-11(9-14)7-8-20-13-16-17-18-19(13)12-5-3-4-6-12/h10-12,15H,3-8H2,1-2H3
InChIKeyOZFQSWJDFWXCLL-UHFFFAOYSA-N
XLogP2.16
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanenitrile
CID 55145079
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-2-amine
CID 64648734
N-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386323
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
CID 64648928
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoic acid
CID 63033610
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
N-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]-2-methylpropan-2-amine
CID 55071080
methyl 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(ethylamino)butanoate
CID 63035729
1-cyclohexyl-5-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061939

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile (CID 63053368) is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCSc1nnnn1C1CCCC1.
What is the InChIKey of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is OZFQSWJDFWXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6S/c1-10(2)15-11(9-14)7-8-20-13-16-17-18-19(13)12-5-3-4-6-12/h10-12,15H,3-8H2,1-2H3.
What are the key properties of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 294.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63053368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).