3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C17H19ClN4O — CID 74245798

IUPAC3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2CC2=Cc3cc(Cl)ccc3OC2)n[nH]1
InChIInChI=1S/C17H19ClN4O/c1-11-19-17(21-20-11)15-3-2-6-22(15)9-12-7-13-8-14(18)4-5-16(13)23-10-12/h4-5,7-8,15H,2-3,6,9-10H2,1H3,(H,19,20,21)
InChIKeyVISGZRPKUHKXLA-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.38
Rot. Bonds3

About 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 74245798) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID74245798
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2CC2=Cc3cc(Cl)ccc3OC2)n[nH]1
InChIInChI=1S/C17H19ClN4O/c1-11-19-17(21-20-11)15-3-2-6-22(15)9-12-7-13-8-14(18)4-5-16(13)23-10-12/h4-5,7-8,15H,2-3,6,9-10H2,1H3,(H,19,20,21)
InChIKeyVISGZRPKUHKXLA-UHFFFAOYSA-N
XLogP3.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole 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 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 74245798) is 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCCN2CC2=Cc3cc(Cl)ccc3OC2)n[nH]1.
What is the InChIKey of 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is VISGZRPKUHKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11-19-17(21-20-11)15-3-2-6-22(15)9-12-7-13-8-14(18)4-5-16(13)23-10-12/h4-5,7-8,15H,2-3,6,9-10H2,1H3,(H,19,20,21).
What are the key properties of 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 330.82 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 74245798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).