N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

C13H17N5O3S — CID 4801077

IUPACN-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(-c2ccco2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C13H17N5O3S/c1-7(2)9(11(19)15-12(14)20)22-13-17-16-10(18(13)3)8-5-4-6-21-8/h4-7,9H,1-3H3,(H3,14,15,19,20)
InChIKeyFEMSFALQHMQIAO-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.39
Rot. Bonds5

About N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 4801077) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID4801077
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC NameN-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(-c2ccco2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C13H17N5O3S/c1-7(2)9(11(19)15-12(14)20)22-13-17-16-10(18(13)3)8-5-4-6-21-8/h4-7,9H,1-3H3,(H3,14,15,19,20)
InChIKeyFEMSFALQHMQIAO-UHFFFAOYSA-N
XLogP1.39
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
N-tert-butyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235464
(2S)-N-cyclopropyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7416551
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 51235467
(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8889345
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 18080429
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18083276

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 4801077) is N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is CC(C)C(Sc1nnc(-c2ccco2)n1C)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is FEMSFALQHMQIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-7(2)9(11(19)15-12(14)20)22-13-17-16-10(18(13)3)8-5-4-6-21-8/h4-7,9H,1-3H3,(H3,14,15,19,20).
What are the key properties of N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 323.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 4801077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).