6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

C19H17ClN6S — CID 133391974

IUPAC6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(CN3CCCC3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN6S/c20-14-6-8-16(9-7-14)26-17(13-25-10-1-2-11-25)23-24-19(26)27-18-5-3-4-15(12-21)22-18/h3-9H,1-2,10-11,13H2
InChIKeyRJBQHUXEOLCOIK-UHFFFAOYSA-N
MW396.91 g/mol
LogP3.93
Rot. Bonds5

About 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 133391974) has the molecular formula C19H17ClN6S and a molecular weight of 396.91 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
PubChem CID133391974
Molecular FormulaC19H17ClN6S
Molecular Weight396.91 g/mol
Exact Mass396.09
IUPAC Name6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(CN3CCCC3)n2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN6S/c20-14-6-8-16(9-7-14)26-17(13-25-10-1-2-11-25)23-24-19(26)27-18-5-3-4-15(12-21)22-18/h3-9H,1-2,10-11,13H2
InChIKeyRJBQHUXEOLCOIK-UHFFFAOYSA-N
XLogP3.93
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 43038908
6-[[4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 25485191
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46458738
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
CID 43038907
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
6-(1-cyclohexyltetrazol-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391855
6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 95880634
3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133427458
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (CID 133391974) is 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is N#Cc1cccc(Sc2nnc(CN3CCCC3)n2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is RJBQHUXEOLCOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6S/c20-14-6-8-16(9-7-14)26-17(13-25-10-1-2-11-25)23-24-19(26)27-18-5-3-4-15(12-21)22-18/h3-9H,1-2,10-11,13H2.
What are the key properties of 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 396.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 133391974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).