3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide

C9H17N5O — CID 62808424

IUPAC3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O/c1-5(2)4-6(3)11-8(15)7-12-9(10)14-13-7/h5-6H,4H2,1-3H3,(H,11,15)(H3,10,12,13,14)
InChIKeyTVVNQDOGIJULKM-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.55
Rot. Bonds4

About 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62808424) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62808424
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O/c1-5(2)4-6(3)11-8(15)7-12-9(10)14-13-7/h5-6H,4H2,1-3H3,(H,11,15)(H3,10,12,13,14)
InChIKeyTVVNQDOGIJULKM-UHFFFAOYSA-N
XLogP0.55
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62808424) is 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide is CC(C)CC(C)NC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is TVVNQDOGIJULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-5(2)4-6(3)11-8(15)7-12-9(10)14-13-7/h5-6H,4H2,1-3H3,(H,11,15)(H3,10,12,13,14).
What are the key properties of 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 211.27 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62808424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).