[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

C21H21ClN4O — CID 21496148

IUPAC[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H21ClN4O/c1-15-23-24-20(14-25-11-5-6-12-25)26(15)19-10-9-17(22)13-18(19)21(27)16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyXGMOSBYRBQJTSY-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.06
Rot. Bonds5

About [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 21496148) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID21496148
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H21ClN4O/c1-15-23-24-20(14-25-11-5-6-12-25)26(15)19-10-9-17(22)13-18(19)21(27)16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyXGMOSBYRBQJTSY-UHFFFAOYSA-N
XLogP4.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 21496148) is [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is Cc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is XGMOSBYRBQJTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-15-23-24-20(14-25-11-5-6-12-25)26(15)19-10-9-17(22)13-18(19)21(27)16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3.
What are the key properties of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 380.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 21496148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).