N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide

C13H13ClN4O3S — CID 18090216

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN4O3S/c14-10-1-2-12(18-8-15-7-16-18)11(5-10)17-13(19)9-3-4-22(20,21)6-9/h1-2,5,7-9H,3-4,6H2,(H,17,19)
InChIKeyMFEYGJXMTPQPFI-UHFFFAOYSA-N
MW340.79 g/mol
LogP1.29
Rot. Bonds3

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18090216) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18090216
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13ClN4O3S/c14-10-1-2-12(18-8-15-7-16-18)11(5-10)17-13(19)9-3-4-22(20,21)6-9/h1-2,5,7-9H,3-4,6H2,(H,17,19)
InChIKeyMFEYGJXMTPQPFI-UHFFFAOYSA-N
XLogP1.29
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide (CID 18090216) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is MFEYGJXMTPQPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c14-10-1-2-12(18-8-15-7-16-18)11(5-10)17-13(19)9-3-4-22(20,21)6-9/h1-2,5,7-9H,3-4,6H2,(H,17,19).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18090216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).