N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide

C13H14N4OS — CID 56785490

IUPACN-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide
SMILESO=C(NCC1(Sc2ccccc2)CC1)c1cn[nH]n1
InChIInChI=1S/C13H14N4OS/c18-12(11-8-15-17-16-11)14-9-13(6-7-13)19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,15,16,17)
InChIKeyPMEVFJZZXIABMY-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.86
Rot. Bonds5

About N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide

N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 56785490) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide
PubChem CID56785490
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide
SMILESO=C(NCC1(Sc2ccccc2)CC1)c1cn[nH]n1
InChIInChI=1S/C13H14N4OS/c18-12(11-8-15-17-16-11)14-9-13(6-7-13)19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,15,16,17)
InChIKeyPMEVFJZZXIABMY-UHFFFAOYSA-N
XLogP1.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685576
N-[(1-phenylcyclobutyl)methyl]-2H-triazole-4-carboxamide
CID 110475489
3-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]pyrazine-2-carboxamide
CID 56785863
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclopentane-1-carboxamide
CID 119323183
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 119323193
N-[[1-(dimethylamino)cyclobutyl]methyl]-2H-triazole-4-carboxamide
CID 105420051
2-(methylamino)-N-[(1-phenylsulfanylcyclopropyl)methyl]acetamide;hydrochloride
CID 119782892
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
CID 96539972
N-[(1-phenylsulfanylcyclopropyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119323172
5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide (CID 56785490) is N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide is O=C(NCC1(Sc2ccccc2)CC1)c1cn[nH]n1.
What is the InChIKey of N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is PMEVFJZZXIABMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c18-12(11-8-15-17-16-11)14-9-13(6-7-13)19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide?
N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylsulfanylcyclopropyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 56785490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).