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

C14H14N4S — CID 8722868

IUPAC4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2ccc(C#N)cc2)n1C1CC1
InChIInChI=1S/C14H14N4S/c1-10-16-17-14(18(10)13-6-7-13)19-9-12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9H2,1H3
InChIKeyNNDRWGNIPLPZFV-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.09
Rot. Bonds4

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

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 8722868) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID8722868
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2ccc(C#N)cc2)n1C1CC1
InChIInChI=1S/C14H14N4S/c1-10-16-17-14(18(10)13-6-7-13)19-9-12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9H2,1H3
InChIKeyNNDRWGNIPLPZFV-UHFFFAOYSA-N
XLogP3.09
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 8722868) is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cc1nnc(SCc2ccc(C#N)cc2)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is NNDRWGNIPLPZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-10-16-17-14(18(10)13-6-7-13)19-9-12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9H2,1H3.
What are the key properties of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 8722868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).