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

C21H21ClN6O2 — CID 60577748

IUPAC4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C21H21ClN6O2/c1-27(20(29)14-4-6-15(22)7-5-14)17-10-8-16(9-11-17)24-21(30)23-13-19-26-25-18-3-2-12-28(18)19/h4-11H,2-3,12-13H2,1H3,(H2,23,24,30)
InChIKeyLNQMOCQXMLIVPU-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.48
Rot. Bonds5

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

4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide (PubChem CID 60577748) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
PubChem CID60577748
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C21H21ClN6O2/c1-27(20(29)14-4-6-15(22)7-5-14)17-10-8-16(9-11-17)24-21(30)23-13-19-26-25-18-3-2-12-28(18)19/h4-11H,2-3,12-13H2,1H3,(H2,23,24,30)
InChIKeyLNQMOCQXMLIVPU-UHFFFAOYSA-N
XLogP3.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
4-chloro-N-methyl-N-[4-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]phenyl]benzamide
CID 60577820
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 52950335
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724
4-chloro-N-[4-(cyclohexylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60572957
4-chloro-N-[4-(3-hydroxypropylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577488
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-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(methanesulfonamido)-2-methylphenyl]urea
CID 72852046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide (CID 60577748) is 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)NCc2nnc3n2CCC3)cc1.
What is the InChIKey of 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide?
The InChIKey is LNQMOCQXMLIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-27(20(29)14-4-6-15(22)7-5-14)17-10-8-16(9-11-17)24-21(30)23-13-19-26-25-18-3-2-12-28(18)19/h4-11H,2-3,12-13H2,1H3,(H2,23,24,30).
What are the key properties of 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide?
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide has a molecular weight of 424.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide is sourced from PubChem (CID 60577748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).