[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone

C15H18N4O — CID 30850391

IUPAC[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1C
InChIInChI=1S/C15H18N4O/c1-11-5-6-13(9-12(11)2)19-10-14(16-17-19)15(20)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNZKOHOKUUBNQDO-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.12
Rot. Bonds2

About [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 30850391) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID30850391
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1C
InChIInChI=1S/C15H18N4O/c1-11-5-6-13(9-12(11)2)19-10-14(16-17-19)15(20)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyNZKOHOKUUBNQDO-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865679
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580153
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489562
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 43066521

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 30850391) is [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NZKOHOKUUBNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-11-5-6-13(9-12(11)2)19-10-14(16-17-19)15(20)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 270.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 30850391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).