[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone

C15H18ClN5O — CID 75468554

IUPAC[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1ncnc1CNc1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C15H18ClN5O/c1-20-14(18-10-19-20)9-17-13-8-11(4-5-12(13)16)15(22)21-6-2-3-7-21/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyQUVDBTZWKPSZSQ-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.32
Rot. Bonds4

About [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone

[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 75468554) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID75468554
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1ncnc1CNc1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C15H18ClN5O/c1-20-14(18-10-19-20)9-17-13-8-11(4-5-12(13)16)15(22)21-6-2-3-7-21/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyQUVDBTZWKPSZSQ-UHFFFAOYSA-N
XLogP2.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
CID 75468553
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168541678
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
2-[[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339282
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
[4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 4180498
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 72852512
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone (CID 75468554) is [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone is Cn1ncnc1CNc1cc(C(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QUVDBTZWKPSZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-20-14(18-10-19-20)9-17-13-8-11(4-5-12(13)16)15(22)21-6-2-3-7-21/h4-5,8,10,17H,2-3,6-7,9H2,1H3.
What are the key properties of [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 319.80 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 75468554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).