1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide

C12H15N5O — CID 119449625

IUPAC1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NC3CCNC3)ccc21
InChIInChI=1S/C12H15N5O/c1-17-11-3-2-8(6-10(11)15-16-17)12(18)14-9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3,(H,14,18)
InChIKeyIAFLUQWIPZNSTB-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.06
Rot. Bonds2

About 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide

1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide (PubChem CID 119449625) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide
PubChem CID119449625
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NC3CCNC3)ccc21
InChIInChI=1S/C12H15N5O/c1-17-11-3-2-8(6-10(11)15-16-17)12(18)14-9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3,(H,14,18)
InChIKeyIAFLUQWIPZNSTB-UHFFFAOYSA-N
XLogP0.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-2-(2-hydroxyethyl)cyclopentyl]-1-methylbenzotriazole-5-carboxamide
CID 99778269
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
2-methyl-1-phenyl-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide;dihydrochloride
CID 119452060
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
N-(2-amino-1-cyclopropylethyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119612905
N-cyclopropyl-1-methylbenzimidazole-5-carboxamide
CID 95967858
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-[(3S)-pyrrolidin-3-yl]quinoline-6-carboxamide
CID 79688925

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide (CID 119449625) is 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NC3CCNC3)ccc21.
What is the InChIKey of 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide?
The InChIKey is IAFLUQWIPZNSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-17-11-3-2-8(6-10(11)15-16-17)12(18)14-9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3,(H,14,18).
What are the key properties of 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide?
1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 119449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).