N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide

C13H25N5O — CID 14852995

IUPACN-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide
SMILESCC(C)Nc1nnc(C(=O)NC(C)(C)C)n1C(C)C
InChIInChI=1S/C13H25N5O/c1-8(2)14-12-17-16-10(18(12)9(3)4)11(19)15-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,19)
InChIKeyQRRFFIPODBCAFT-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.21
Rot. Bonds4

About N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide

N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide (PubChem CID 14852995) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide
PubChem CID14852995
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC NameN-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide
SMILESCC(C)Nc1nnc(C(=O)NC(C)(C)C)n1C(C)C
InChIInChI=1S/C13H25N5O/c1-8(2)14-12-17-16-10(18(12)9(3)4)11(19)15-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,19)
InChIKeyQRRFFIPODBCAFT-UHFFFAOYSA-N
XLogP2.21
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide (CID 14852995) is N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide is CC(C)Nc1nnc(C(=O)NC(C)(C)C)n1C(C)C.
What is the InChIKey of N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide?
The InChIKey is QRRFFIPODBCAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O/c1-8(2)14-12-17-16-10(18(12)9(3)4)11(19)15-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,19).
What are the key properties of N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide?
N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide has a molecular weight of 267.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-propan-2-yl-5-(propan-2-ylamino)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14852995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).