N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide

C13H15N5O3S — CID 2973846

IUPACN-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ncn[nH]1
InChIInChI=1S/C13H15N5O3S/c19-13(12-14-9-15-17-12)16-10-4-3-5-11(8-10)22(20,21)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7H2,(H,16,19)(H,14,15,17)
InChIKeyKIUVCUXFDHMOFT-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.84
Rot. Bonds4

About N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide

N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2973846) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID2973846
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ncn[nH]1
InChIInChI=1S/C13H15N5O3S/c19-13(12-14-9-15-17-12)16-10-4-3-5-11(8-10)22(20,21)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7H2,(H,16,19)(H,14,15,17)
InChIKeyKIUVCUXFDHMOFT-UHFFFAOYSA-N
XLogP0.84
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide (CID 2973846) is N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ncn[nH]1.
What is the InChIKey of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is KIUVCUXFDHMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-13(12-14-9-15-17-12)16-10-4-3-5-11(8-10)22(20,21)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7H2,(H,16,19)(H,14,15,17).
What are the key properties of N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2973846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).