N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C13H17N5O — CID 114701643

IUPACN-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnccc1CNC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C13H17N5O/c1-8(2)11-16-12(18-17-11)13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyBSMJAGIGQXOZTN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.56
Rot. Bonds4

About N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114701643) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114701643
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cnccc1CNC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C13H17N5O/c1-8(2)11-16-12(18-17-11)13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyBSMJAGIGQXOZTN-UHFFFAOYSA-N
XLogP1.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-N-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 114701656
4-amino-N-[(3-methyl-4-pyridinyl)methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 114698169
N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107858442
N-[(3-methyl-4-pyridinyl)methyl]-3-(propylamino)pyridine-4-carboxamide
CID 105071463
2-(methylamino)-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114701808
4-hydroxy-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 114701979
3-hydroxy-2-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700649
2-hydroxy-3-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700654
3-(ethylamino)-N-[(3-methyl-4-pyridinyl)methyl]butanamide
CID 114700230
5-bromo-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114700611
4-amino-N-[(3-methyl-4-pyridinyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 114698174
2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700594

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 114701643) is N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is Cc1cnccc1CNC(=O)c1n[nH]c(C(C)C)n1.
What is the InChIKey of N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BSMJAGIGQXOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)11-16-12(18-17-11)13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,16,17,18).
What are the key properties of N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114701643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).