3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C12H20N6S — CID 79636012

IUPAC3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H20N6S/c1-9(2)14-12(8-13)6-4-5-10(7-12)19-11-15-16-17-18(11)3/h9-10,14H,4-7H2,1-3H3
InChIKeyNUIJRZQVBDIGEZ-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.51
Rot. Bonds4

About 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79636012) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79636012
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H20N6S/c1-9(2)14-12(8-13)6-4-5-10(7-12)19-11-15-16-17-18(11)3/h9-10,14H,4-7H2,1-3H3
InChIKeyNUIJRZQVBDIGEZ-UHFFFAOYSA-N
XLogP1.51
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carbonitrile
CID 79637008
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650379
methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79654534
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626275
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334
1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79637088
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627261
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79636012) is 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(Sc2nnnn2C)C1.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is NUIJRZQVBDIGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-9(2)14-12(8-13)6-4-5-10(7-12)19-11-15-16-17-18(11)3/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).