(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide

C12H20N6O2S — CID 2099969

IUPAC(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(N)=O
InChIInChI=1S/C12H20N6O2S/c1-7(10(19)15-11(13)20)21-12-17-16-9(18(12)14)8-5-3-2-4-6-8/h7-8H,2-6,14H2,1H3,(H3,13,15,19,20)/t7-/m0/s1
InChIKeyXOWCFBJETWOLBZ-ZETCQYMHSA-N
MW312.40 g/mol
LogP0.72
Rot. Bonds4

About (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide

(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 2099969) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID2099969
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(N)=O
InChIInChI=1S/C12H20N6O2S/c1-7(10(19)15-11(13)20)21-12-17-16-9(18(12)14)8-5-3-2-4-6-8/h7-8H,2-6,14H2,1H3,(H3,13,15,19,20)/t7-/m0/s1
InChIKeyXOWCFBJETWOLBZ-ZETCQYMHSA-N
XLogP0.72
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 2099969) is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is XOWCFBJETWOLBZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-7(10(19)15-11(13)20)21-12-17-16-9(18(12)14)8-5-3-2-4-6-8/h7-8H,2-6,14H2,1H3,(H3,13,15,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 312.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 2099969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).