(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone

C16H13ClN4O — CID 167857550

IUPAC(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc2cc(Cl)ccc2c1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C16H13ClN4O/c17-13-4-3-10-7-12(2-1-11(10)8-13)16(22)21-6-5-14-15(9-21)19-20-18-14/h1-4,7-8H,5-6,9H2,(H,18,19,20)
InChIKeyDSIFAVDECFSITL-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.81
Rot. Bonds1

About (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone

(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 167857550) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID167857550
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc2cc(Cl)ccc2c1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C16H13ClN4O/c17-13-4-3-10-7-12(2-1-11(10)8-13)16(22)21-6-5-14-15(9-21)19-20-18-14/h1-4,7-8H,5-6,9H2,(H,18,19,20)
InChIKeyDSIFAVDECFSITL-UHFFFAOYSA-N
XLogP2.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone (CID 167857550) is (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone is O=C(c1ccc2cc(Cl)ccc2c1)N1CCc2n[nH]nc2C1.
What is the InChIKey of (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is DSIFAVDECFSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-13-4-3-10-7-12(2-1-11(10)8-13)16(22)21-6-5-14-15(9-21)19-20-18-14/h1-4,7-8H,5-6,9H2,(H,18,19,20).
What are the key properties of (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone?
(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 312.76 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 167857550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).