1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide

C14H22N8O — CID 167932418

IUPAC1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCCC(C)c1nnc(N2CCC(n3cc(C(N)=O)nn3)C2)n1C
InChIInChI=1S/C14H22N8O/c1-4-9(2)13-17-18-14(20(13)3)21-6-5-10(7-21)22-8-11(12(15)23)16-19-22/h8-10H,4-7H2,1-3H3,(H2,15,23)
InChIKeyXPWZCNAGDAUXDF-UHFFFAOYSA-N
MW318.39 g/mol
LogP0.47
Rot. Bonds5

About 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide

1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide (PubChem CID 167932418) has the molecular formula C14H22N8O and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide
PubChem CID167932418
Molecular FormulaC14H22N8O
Molecular Weight318.39 g/mol
Exact Mass318.19
IUPAC Name1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCCC(C)c1nnc(N2CCC(n3cc(C(N)=O)nn3)C2)n1C
InChIInChI=1S/C14H22N8O/c1-4-9(2)13-17-18-14(20(13)3)21-6-5-10(7-21)22-8-11(12(15)23)16-19-22/h8-10H,4-7H2,1-3H3,(H2,15,23)
InChIKeyXPWZCNAGDAUXDF-UHFFFAOYSA-N
XLogP0.47
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(1-methyltetrazol-5-yl)piperidin-4-yl]triazole-4-carboxamide
CID 154789313
ethyl 1-(1-methylpiperidin-4-yl)triazole-4-carboxylate
CID 58493124
1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310444
4-(4-carbamoyltriazol-1-yl)-N-[(1S)-1-cyclopropyl-2-methylpropyl]piperidine-1-carboxamide
CID 164639896
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-(1-cyclopropyltriazol-4-yl)-2-methylpropan-1-one
CID 164754371
1-[1-(6-propan-2-yloxyquinolin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 146134060
1-[1-[(3,5-difluoro-4-pyridinyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 167950050
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
1-(1-acetylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077480

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide (CID 167932418) is 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide is CCC(C)c1nnc(N2CCC(n3cc(C(N)=O)nn3)C2)n1C.
What is the InChIKey of 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide?
The InChIKey is XPWZCNAGDAUXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8O/c1-4-9(2)13-17-18-14(20(13)3)21-6-5-10(7-21)22-8-11(12(15)23)16-19-22/h8-10H,4-7H2,1-3H3,(H2,15,23).
What are the key properties of 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide?
1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide has a molecular weight of 318.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-butan-2-yl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 167932418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).