2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile

C12H10ClN3OS — CID 94701516

IUPAC2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(-n2ccnc2SCC#N)cc1Cl
InChIInChI=1S/C12H10ClN3OS/c1-17-11-3-2-9(8-10(11)13)16-6-5-15-12(16)18-7-4-14/h2-3,5-6,8H,7H2,1H3
InChIKeyXAHDDNKVIYLVCM-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.15
Rot. Bonds4

About 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile

2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 94701516) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID94701516
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(-n2ccnc2SCC#N)cc1Cl
InChIInChI=1S/C12H10ClN3OS/c1-17-11-3-2-9(8-10(11)13)16-6-5-15-12(16)18-7-4-14/h2-3,5-6,8H,7H2,1H3
InChIKeyXAHDDNKVIYLVCM-UHFFFAOYSA-N
XLogP3.15
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82133525
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82132376
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82135266
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128973
2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3494125
1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 30631331
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4232174
1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170
2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 24597534
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7386513
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 18579450

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile (CID 94701516) is 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile is COc1ccc(-n2ccnc2SCC#N)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is XAHDDNKVIYLVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-17-11-3-2-9(8-10(11)13)16-6-5-15-12(16)18-7-4-14/h2-3,5-6,8H,7H2,1H3.
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 94701516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).