2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline

C12H14N4 — CID 43142774

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
SMILESCNc1ccccc1-c1nnc2n1CCC2
InChIInChI=1S/C12H14N4/c1-13-10-6-3-2-5-9(10)12-15-14-11-7-4-8-16(11)12/h2-3,5-6,13H,4,7-8H2,1H3
InChIKeyNDTYWWLSDQSYTP-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.93
Rot. Bonds2

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline (PubChem CID 43142774) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
PubChem CID43142774
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
SMILESCNc1ccccc1-c1nnc2n1CCC2
InChIInChI=1S/C12H14N4/c1-13-10-6-3-2-5-9(10)12-15-14-11-7-4-8-16(11)12/h2-3,5-6,13H,4,7-8H2,1H3
InChIKeyNDTYWWLSDQSYTP-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanamine
CID 104548409
3-naphthalen-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603851
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 31753429
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 31046174
2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 32677772
3,4-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 31046200
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
5-chloro-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)aniline
CID 43142805
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
3-(6-bromo-2-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 140925336
[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] N-cyclohexylcarbamate
CID 2319013

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline (CID 43142774) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline is CNc1ccccc1-c1nnc2n1CCC2.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline?
The InChIKey is NDTYWWLSDQSYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-13-10-6-3-2-5-9(10)12-15-14-11-7-4-8-16(11)12/h2-3,5-6,13H,4,7-8H2,1H3.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline has a molecular weight of 214.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline is sourced from PubChem (CID 43142774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).