6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile

C14H10ClN5OS — CID 75440695

IUPAC6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
SMILESCn1c(CO)nnc1Sc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H10ClN5OS/c1-20-12(7-21)18-19-14(20)22-13-4-8(6-16)10-5-9(15)2-3-11(10)17-13/h2-5,21H,7H2,1H3
InChIKeyWRSMYUGMJLQDMS-UHFFFAOYSA-N
MW331.79 g/mol
LogP2.53
Rot. Bonds3

About 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile

6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile (PubChem CID 75440695) has the molecular formula C14H10ClN5OS and a molecular weight of 331.79 g/mol. Its IUPAC name is 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
PubChem CID75440695
Molecular FormulaC14H10ClN5OS
Molecular Weight331.79 g/mol
Exact Mass331.03
IUPAC Name6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
SMILESCn1c(CO)nnc1Sc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H10ClN5OS/c1-20-12(7-21)18-19-14(20)22-13-4-8(6-16)10-5-9(15)2-3-11(10)17-13/h2-5,21H,7H2,1H3
InChIKeyWRSMYUGMJLQDMS-UHFFFAOYSA-N
XLogP2.53
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile (CID 75440695) is 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile is Cn1c(CO)nnc1Sc1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile?
The InChIKey is WRSMYUGMJLQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5OS/c1-20-12(7-21)18-19-14(20)22-13-4-8(6-16)10-5-9(15)2-3-11(10)17-13/h2-5,21H,7H2,1H3.
What are the key properties of 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile?
6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile has a molecular weight of 331.79 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile is sourced from PubChem (CID 75440695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).