N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide

C13H15N5OS — CID 82905705

IUPACN-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)C1CSCCN1
InChIInChI=1S/C13H15N5OS/c19-13(12-7-20-5-4-14-12)17-10-2-1-3-11(6-10)18-8-15-16-9-18/h1-3,6,8-9,12,14H,4-5,7H2,(H,17,19)
InChIKeyQIDRQHDIZZCALT-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.91
Rot. Bonds3

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

N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide (PubChem CID 82905705) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide
PubChem CID82905705
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)C1CSCCN1
InChIInChI=1S/C13H15N5OS/c19-13(12-7-20-5-4-14-12)17-10-2-1-3-11(6-10)18-8-15-16-9-18/h1-3,6,8-9,12,14H,4-5,7H2,(H,17,19)
InChIKeyQIDRQHDIZZCALT-UHFFFAOYSA-N
XLogP0.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)thiomorpholine-3-carboxamide
CID 82906077
N-(3-pyrrol-1-ylphenyl)-1,3-thiazolidine-4-carboxamide
CID 43713195
N-[3-(sulfamoylamino)phenyl]thiomorpholine-3-carboxamide
CID 82908775
N-pyridin-3-ylthiomorpholine-3-carboxamide
CID 82905944
N-(3,4-difluorophenyl)thiomorpholine-3-carboxamide
CID 82906459
N-[3-(2-methoxyethoxy)phenyl]thiomorpholine-3-carboxamide
CID 82908280
N-(4-phenylphenyl)thiomorpholine-3-carboxamide
CID 82896691
N-[4-(carbamoylamino)phenyl]thiomorpholine-3-carboxamide
CID 82909460
4-amino-N-[3-(1,2,4-triazol-4-yl)phenyl]oxolane-3-carboxamide
CID 66240428
N-(2,6-dimethylphenyl)thiomorpholine-3-carboxamide
CID 82905655
N-(6-methyl-3-pyridinyl)thiomorpholine-3-carboxamide
CID 82917928
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide (CID 82905705) is N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide is O=C(Nc1cccc(-n2cnnc2)c1)C1CSCCN1.
What is the InChIKey of N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide?
The InChIKey is QIDRQHDIZZCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c19-13(12-7-20-5-4-14-12)17-10-2-1-3-11(6-10)18-8-15-16-9-18/h1-3,6,8-9,12,14H,4-5,7H2,(H,17,19).
What are the key properties of N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide?
N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-4-yl)phenyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82905705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).