(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile

C12H13N5O2S — CID 94813576

IUPAC(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(OC)c(-n2nnnc2S[C@@H](C)C#N)c1
InChIInChI=1S/C12H13N5O2S/c1-8(7-13)20-12-14-15-16-17(12)10-6-9(18-2)4-5-11(10)19-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyBJUKZKMTXXBSPM-QMMMGPOBSA-N
MW291.34 g/mol
LogP1.68
Rot. Bonds5

About (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile

(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile (PubChem CID 94813576) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
PubChem CID94813576
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
SMILESCOc1ccc(OC)c(-n2nnnc2S[C@@H](C)C#N)c1
InChIInChI=1S/C12H13N5O2S/c1-8(7-13)20-12-14-15-16-17(12)10-6-9(18-2)4-5-11(10)19-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyBJUKZKMTXXBSPM-QMMMGPOBSA-N
XLogP1.68
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 2608905
ethyl 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate
CID 649339
5-(chloromethyl)-1-(2,5-dimethoxyphenyl)tetrazole
CID 43134747
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 51184736
N-(2,4-dimethoxyphenyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175422
[1-(2,5-dimethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82198669
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1175418
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9329306
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile (CID 94813576) is (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile is COc1ccc(OC)c(-n2nnnc2S[C@@H](C)C#N)c1.
What is the InChIKey of (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
The InChIKey is BJUKZKMTXXBSPM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(7-13)20-12-14-15-16-17(12)10-6-9(18-2)4-5-11(10)19-3/h4-6,8H,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile?
(2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile has a molecular weight of 291.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile is sourced from PubChem (CID 94813576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).