2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C16H13N5S — CID 2823554

IUPAC2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C16H13N5S/c1-2-9-21-15(19-20-16(21)22-10-7-17)13-5-6-14-12(11-13)4-3-8-18-14/h2-6,8,11H,1,9-10H2
InChIKeySVRZKJNFVLDOQN-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.29
Rot. Bonds5

About 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 2823554) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID2823554
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESC=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C16H13N5S/c1-2-9-21-15(19-20-16(21)22-10-7-17)13-5-6-14-12(11-13)4-3-8-18-14/h2-6,8,11H,1,9-10H2
InChIKeySVRZKJNFVLDOQN-UHFFFAOYSA-N
XLogP3.29
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 2823554) is 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is C=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is SVRZKJNFVLDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-2-9-21-15(19-20-16(21)22-10-7-17)13-5-6-14-12(11-13)4-3-8-18-14/h2-6,8,11H,1,9-10H2.
What are the key properties of 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 2823554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).