3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide

C14H14BrClN4O — CID 103826579

IUPAC3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H14BrClN4O/c1-19(8-13-18-17-12-3-2-4-20(12)13)14(21)9-5-10(15)7-11(16)6-9/h5-7H,2-4,8H2,1H3
InChIKeyHTCXJNKOOJCDPO-UHFFFAOYSA-N
MW369.65 g/mol
LogP2.91
Rot. Bonds3

About 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide

3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide (PubChem CID 103826579) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
PubChem CID103826579
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC Name3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H14BrClN4O/c1-19(8-13-18-17-12-3-2-4-20(12)13)14(21)9-5-10(15)7-11(16)6-9/h5-7H,2-4,8H2,1H3
InChIKeyHTCXJNKOOJCDPO-UHFFFAOYSA-N
XLogP2.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,4-dimethylbenzamide
CID 60963938
3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
CID 107518606
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
CID 63110336
4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide
CID 138058545
(2S,3S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylpentanamide
CID 61163593
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide (CID 103826579) is 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide is CN(Cc1nnc2n1CCC2)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide?
The InChIKey is HTCXJNKOOJCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c1-19(8-13-18-17-12-3-2-4-20(12)13)14(21)9-5-10(15)7-11(16)6-9/h5-7H,2-4,8H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide?
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide has a molecular weight of 369.65 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 103826579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).