(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile

C11H10ClN5S — CID 8860060

IUPAC(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile
SMILESC[C@H](C#N)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5S/c1-8(6-13)7-18-11-14-15-16-17(11)10-4-2-3-9(12)5-10/h2-5,8H,7H2,1H3/t8-/m1/s1
InChIKeyQANOQLQKILZEFR-MRVPVSSYSA-N
MW279.76 g/mol
LogP2.57
Rot. Bonds4

About (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile

(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile (PubChem CID 8860060) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile
PubChem CID8860060
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile
SMILESC[C@H](C#N)CSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5S/c1-8(6-13)7-18-11-14-15-16-17(11)10-4-2-3-9(12)5-10/h2-5,8H,7H2,1H3/t8-/m1/s1
InChIKeyQANOQLQKILZEFR-MRVPVSSYSA-N
XLogP2.57
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 18122497
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 18202749
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8861370
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile (CID 8860060) is (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile is C[C@H](C#N)CSc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile?
The InChIKey is QANOQLQKILZEFR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c1-8(6-13)7-18-11-14-15-16-17(11)10-4-2-3-9(12)5-10/h2-5,8H,7H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile?
(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile has a molecular weight of 279.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 8860060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).