ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate

C13H18N4O3S — CID 9379063

IUPACethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H18N4O3S/c1-2-20-13(19)14-10(18)7-21-12-16-15-11(8-3-4-8)17(12)9-5-6-9/h8-9H,2-7H2,1H3,(H,14,18,19)
InChIKeyPHSQDJUIYDUKGB-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.86
Rot. Bonds6

About ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate

ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate (PubChem CID 9379063) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
PubChem CID9379063
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H18N4O3S/c1-2-20-13(19)14-10(18)7-21-12-16-15-11(8-3-4-8)17(12)9-5-6-9/h8-9H,2-7H2,1H3,(H,14,18,19)
InChIKeyPHSQDJUIYDUKGB-UHFFFAOYSA-N
XLogP1.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9268013
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8970981
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 9379178
N-(1-adamantylcarbamoyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9026001
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate (CID 9379063) is ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The InChIKey is PHSQDJUIYDUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-20-13(19)14-10(18)7-21-12-16-15-11(8-3-4-8)17(12)9-5-6-9/h8-9H,2-7H2,1H3,(H,14,18,19).
What are the key properties of ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate has a molecular weight of 310.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 9379063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).