1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide

C9H15N5OS — CID 79634964

IUPAC1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
SMILESNC(=O)C1(N)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C9H15N5OS/c10-7(15)9(11)3-1-2-6(4-9)16-8-12-5-13-14-8/h5-6H,1-4,11H2,(H2,10,15)(H,12,13,14)
InChIKeyYQBXJKUJOJHFJA-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.02
Rot. Bonds3

About 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide

1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide (PubChem CID 79634964) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
PubChem CID79634964
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
SMILESNC(=O)C1(N)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C9H15N5OS/c10-7(15)9(11)3-1-2-6(4-9)16-8-12-5-13-14-8/h5-6H,1-4,11H2,(H2,10,15)(H,12,13,14)
InChIKeyYQBXJKUJOJHFJA-UHFFFAOYSA-N
XLogP0.02
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide (CID 79634964) is 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide is NC(=O)C1(N)CCCC(Sc2ncn[nH]2)C1.
What is the InChIKey of 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide?
The InChIKey is YQBXJKUJOJHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c10-7(15)9(11)3-1-2-6(4-9)16-8-12-5-13-14-8/h5-6H,1-4,11H2,(H2,10,15)(H,12,13,14).
What are the key properties of 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide?
1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide has a molecular weight of 241.32 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79634964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).