4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C15H17N5S — CID 23911662

IUPAC4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCN1
InChIInChI=1S/C15H17N5S/c1-20-14(13-3-2-8-17-13)18-19-15(20)21-10-12-6-4-11(9-16)5-7-12/h4-7,13,17H,2-3,8,10H2,1H3
InChIKeyHKXNLSMUKWDLSD-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.40
Rot. Bonds4

About 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 23911662) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID23911662
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCN1
InChIInChI=1S/C15H17N5S/c1-20-14(13-3-2-8-17-13)18-19-15(20)21-10-12-6-4-11(9-16)5-7-12/h4-7,13,17H,2-3,8,10H2,1H3
InChIKeyHKXNLSMUKWDLSD-UHFFFAOYSA-N
XLogP2.40
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 23911662) is 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2ccc(C#N)cc2)nnc1C1CCCN1.
What is the InChIKey of 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HKXNLSMUKWDLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-20-14(13-3-2-8-17-13)18-19-15(20)21-10-12-6-4-11(9-16)5-7-12/h4-7,13,17H,2-3,8,10H2,1H3.
What are the key properties of 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 23911662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).