N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine

C11H13N4- — CID 101443179

IUPACN,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine
SMILESCN(C)c1[c-]c(Cn2cncn2)ccc1
InChIInChI=1S/C11H13N4/c1-14(2)11-5-3-4-10(6-11)7-15-9-12-8-13-15/h3-5,8-9H,7H2,1-2H3/q-1
InChIKeyHLUDSRBOPQERBU-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.19
Rot. Bonds3

About N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine

N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine (PubChem CID 101443179) has the molecular formula C11H13N4- and a molecular weight of 201.25 g/mol. Its IUPAC name is N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine
PubChem CID101443179
Molecular FormulaC11H13N4-
Molecular Weight201.25 g/mol
Exact Mass201.11
IUPAC NameN,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine
SMILESCN(C)c1[c-]c(Cn2cncn2)ccc1
InChIInChI=1S/C11H13N4/c1-14(2)11-5-3-4-10(6-11)7-15-9-12-8-13-15/h3-5,8-9H,7H2,1-2H3/q-1
InChIKeyHLUDSRBOPQERBU-UHFFFAOYSA-N
XLogP1.19
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine?
The IUPAC name of N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine (CID 101443179) is N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine?
The canonical SMILES for N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine is CN(C)c1[c-]c(Cn2cncn2)ccc1.
What is the InChIKey of N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine?
The InChIKey is HLUDSRBOPQERBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N4/c1-14(2)11-5-3-4-10(6-11)7-15-9-12-8-13-15/h3-5,8-9H,7H2,1-2H3/q-1.
What are the key properties of N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine?
N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine has a molecular weight of 201.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1,2,4-triazol-1-ylmethyl)benzene-2-id-1-amine is sourced from PubChem (CID 101443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).