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

C7H13N5O2 — CID 62807690

IUPAC3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOCC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H13N5O2/c1-4(3-14-2)9-6(13)5-10-7(8)12-11-5/h4H,3H2,1-2H3,(H,9,13)(H3,8,10,11,12)
InChIKeyBNWVBCDZHWDZPC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.85
Rot. Bonds4

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

3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807690) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807690
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOCC(C)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C7H13N5O2/c1-4(3-14-2)9-6(13)5-10-7(8)12-11-5/h4H,3H2,1-2H3,(H,9,13)(H3,8,10,11,12)
InChIKeyBNWVBCDZHWDZPC-UHFFFAOYSA-N
XLogP-0.85
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62807690) is 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide is COCC(C)NC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BNWVBCDZHWDZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-4(3-14-2)9-6(13)5-10-7(8)12-11-5/h4H,3H2,1-2H3,(H,9,13)(H3,8,10,11,12).
What are the key properties of 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 199.21 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).