1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H17ClN6O2S — CID 78864862

IUPAC1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCC1C(=O)Nc1nccs1
InChIInChI=1S/C18H17ClN6O2S/c1-11-15(23-25(22-11)13-5-2-4-12(19)10-13)17(27)24-8-3-6-14(24)16(26)21-18-20-7-9-28-18/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,20,21,26)
InChIKeyBKPAIQRHDRPKAP-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 78864862) has the molecular formula C18H17ClN6O2S and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID78864862
Molecular FormulaC18H17ClN6O2S
Molecular Weight416.89 g/mol
Exact Mass416.08
IUPAC Name1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCC1C(=O)Nc1nccs1
InChIInChI=1S/C18H17ClN6O2S/c1-11-15(23-25(22-11)13-5-2-4-12(19)10-13)17(27)24-8-3-6-14(24)16(26)21-18-20-7-9-28-18/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,20,21,26)
InChIKeyBKPAIQRHDRPKAP-UHFFFAOYSA-N
XLogP2.93
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 78864862) is 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCC1C(=O)Nc1nccs1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is BKPAIQRHDRPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S/c1-11-15(23-25(22-11)13-5-2-4-12(19)10-13)17(27)24-8-3-6-14(24)16(26)21-18-20-7-9-28-18/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,20,21,26).
What are the key properties of 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 78864862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).