[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

C13H12Cl2N4O — CID 170548700

IUPAC[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18)
InChIKeyUMMYYFHKLBTKHM-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.74
Rot. Bonds2

About [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 170548700) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID170548700
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18)
InChIKeyUMMYYFHKLBTKHM-UHFFFAOYSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 78917987
[3-(aminomethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 63282840
(4-piperidin-1-ylpiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 78968357
1-(2H-triazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568004
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
(3-propan-2-ylpyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 115686992
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 80662677
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 118782933
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 103975879
1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 110475443

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (CID 170548700) is [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCC(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is UMMYYFHKLBTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c14-9-1-2-10(11(15)5-9)8-3-4-19(7-8)13(20)12-6-16-18-17-12/h1-2,5-6,8H,3-4,7H2,(H,16,17,18).
What are the key properties of [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 311.17 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 170548700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).