(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile

C12H13N5OS — CID 2608905

IUPAC(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@H](C)C#N
InChIInChI=1S/C12H13N5OS/c1-8-4-5-11(18-3)10(6-8)17-12(14-15-16-17)19-9(2)7-13/h4-6,9H,1-3H3/t9-/m1/s1
InChIKeySTHQQRWTOSTGEL-SECBINFHSA-N
MW275.34 g/mol
LogP1.98
Rot. Bonds4

About (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile

(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 2608905) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID2608905
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@H](C)C#N
InChIInChI=1S/C12H13N5OS/c1-8-4-5-11(18-3)10(6-8)17-12(14-15-16-17)19-9(2)7-13/h4-6,9H,1-3H3/t9-/m1/s1
InChIKeySTHQQRWTOSTGEL-SECBINFHSA-N
XLogP1.98
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 94813576
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46824502
(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9329306
1-(4-ethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 5134559
N-cyclopentyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 5214277
(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 9329282
(2S)-N-cyclohexyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7043334
(2S)-N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7449265
(2R)-N-(tert-butylcarbamoyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9461709
1-[(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 8682951
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile (CID 2608905) is (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile is COc1ccc(C)cc1-n1nnnc1S[C@H](C)C#N.
What is the InChIKey of (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is STHQQRWTOSTGEL-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-8-4-5-11(18-3)10(6-8)17-12(14-15-16-17)19-9(2)7-13/h4-6,9H,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 275.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 2608905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).