N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide

C20H20N6O2 — CID 51116724

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
SMILESO=C(NCc1nnc2n1CCC2)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H20N6O2/c27-19(14-6-2-1-3-7-14)22-15-8-4-9-16(12-15)23-20(28)21-13-18-25-24-17-10-5-11-26(17)18/h1-4,6-9,12H,5,10-11,13H2,(H,22,27)(H2,21,23,28)
InChIKeyUWPFKUZDZRQVJZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.80
Rot. Bonds5

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

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide (PubChem CID 51116724) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
PubChem CID51116724
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
SMILESO=C(NCc1nnc2n1CCC2)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H20N6O2/c27-19(14-6-2-1-3-7-14)22-15-8-4-9-16(12-15)23-20(28)21-13-18-25-24-17-10-5-11-26(17)18/h1-4,6-9,12H,5,10-11,13H2,(H,22,27)(H2,21,23,28)
InChIKeyUWPFKUZDZRQVJZ-UHFFFAOYSA-N
XLogP2.80
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
1-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)phenyl]benzamide
CID 122138898
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 52950335
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide
CID 131926590
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylcinnolin-5-yl)urea
CID 118782413
1-(1,2-diethylbenzimidazol-5-yl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 118782849
1-(1-phenylpyrazol-3-yl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 53499346

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide (CID 51116724) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide is O=C(NCc1nnc2n1CCC2)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide?
The InChIKey is UWPFKUZDZRQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-19(14-6-2-1-3-7-14)22-15-8-4-9-16(12-15)23-20(28)21-13-18-25-24-17-10-5-11-26(17)18/h1-4,6-9,12H,5,10-11,13H2,(H,22,27)(H2,21,23,28).
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide has a molecular weight of 376.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide is sourced from PubChem (CID 51116724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).