N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide

C8H12N4O — CID 130008635

IUPACN-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide
SMILESCNC(=O)n1nnc2c1CCCC2
InChIInChI=1S/C8H12N4O/c1-9-8(13)12-7-5-3-2-4-6(7)10-11-12/h2-5H2,1H3,(H,9,13)
InChIKeyYRIDCEVLHRBETM-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds

About N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide

N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide (PubChem CID 130008635) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide
PubChem CID130008635
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide
SMILESCNC(=O)n1nnc2c1CCCC2
InChIInChI=1S/C8H12N4O/c1-9-8(13)12-7-5-3-2-4-6(7)10-11-12/h2-5H2,1H3,(H,9,13)
InChIKeyYRIDCEVLHRBETM-UHFFFAOYSA-N
XLogP0.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide?
The IUPAC name of N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide (CID 130008635) is N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide.
What is the SMILES notation for N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide?
The canonical SMILES for N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide is CNC(=O)n1nnc2c1CCCC2.
What is the InChIKey of N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide?
The InChIKey is YRIDCEVLHRBETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-9-8(13)12-7-5-3-2-4-6(7)10-11-12/h2-5H2,1H3,(H,9,13).
What are the key properties of N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide?
N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4,5,6,7-tetrahydrobenzotriazole-1-carboxamide is sourced from PubChem (CID 130008635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).