N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C12H15N5O2S2 — CID 46676945

IUPACN-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)NC(N)=O
InChIInChI=1S/C12H15N5O2S2/c1-8(10(18)15-11(13)19)21-12-16-14-7-17(12)5-4-9-3-2-6-20-9/h2-3,6-8H,4-5H2,1H3,(H3,13,15,18,19)
InChIKeyNGHIWFASQXJJSM-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.26
Rot. Bonds6

About N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46676945) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46676945
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC NameN-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1CCc1cccs1)C(=O)NC(N)=O
InChIInChI=1S/C12H15N5O2S2/c1-8(10(18)15-11(13)19)21-12-16-14-7-17(12)5-4-9-3-2-6-20-9/h2-3,6-8H,4-5H2,1H3,(H3,13,15,18,19)
InChIKeyNGHIWFASQXJJSM-UHFFFAOYSA-N
XLogP1.26
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-carbamoyl-3-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46676759
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688031
N-[(4-chlorophenyl)methyl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46687326
N-(4-morpholin-4-ylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17427271
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861
(2R)-2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 125142463
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55534027
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46676945) is N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nncn1CCc1cccs1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NGHIWFASQXJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-8(10(18)15-11(13)19)21-12-16-14-7-17(12)5-4-9-3-2-6-20-9/h2-3,6-8H,4-5H2,1H3,(H3,13,15,18,19).
What are the key properties of N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 325.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46676945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).