2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide

C8H14N6O2S — CID 2447602

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
SMILESCC(C)c1nnc(SCC(=O)NC(N)=O)n1N
InChIInChI=1S/C8H14N6O2S/c1-4(2)6-12-13-8(14(6)10)17-3-5(15)11-7(9)16/h4H,3,10H2,1-2H3,(H3,9,11,15,16)
InChIKeyXMNSPQYGKSQIHX-UHFFFAOYSA-N
MW258.31 g/mol
LogP-0.60
Rot. Bonds4

About 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide (PubChem CID 2447602) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
PubChem CID2447602
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
SMILESCC(C)c1nnc(SCC(=O)NC(N)=O)n1N
InChIInChI=1S/C8H14N6O2S/c1-4(2)6-12-13-8(14(6)10)17-3-5(15)11-7(9)16/h4H,3,10H2,1-2H3,(H3,9,11,15,16)
InChIKeyXMNSPQYGKSQIHX-UHFFFAOYSA-N
XLogP-0.60
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090862
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2603786
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9551992
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
CID 4319624
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 4680050
N-(ethylcarbamoyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51107621
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 3533848
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7845419
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17392167
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46803176
3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 47135634
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide (CID 2447602) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide is CC(C)c1nnc(SCC(=O)NC(N)=O)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The InChIKey is XMNSPQYGKSQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2S/c1-4(2)6-12-13-8(14(6)10)17-3-5(15)11-7(9)16/h4H,3,10H2,1-2H3,(H3,9,11,15,16).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide has a molecular weight of 258.31 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 2447602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).