3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C16H17ClN6O — CID 71984859

IUPAC3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H17ClN6O/c1-21(10-15-18-11-19-22(15)2)16(24)20-13-6-5-12(17)9-14(13)23-7-3-4-8-23/h3-9,11H,10H2,1-2H3,(H,20,24)
InChIKeyPCMUYEFVKBRJFK-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.92
Rot. Bonds4

About 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71984859) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71984859
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H17ClN6O/c1-21(10-15-18-11-19-22(15)2)16(24)20-13-6-5-12(17)9-14(13)23-7-3-4-8-23/h3-9,11H,10H2,1-2H3,(H,20,24)
InChIKeyPCMUYEFVKBRJFK-UHFFFAOYSA-N
XLogP2.92
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

4-chloro-N-(4-chloro-2-pyrrol-1-ylphenyl)pyridine-2-carboxamide
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N-(4-chloro-2-pyrrol-1-ylphenyl)-2-phenylacetamide
CID 56582364
1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
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CID 122091156
2-chloro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
CID 138041016
1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 71868594
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
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N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 56530654
5-bromo-2-chloro-N-(4-chloro-2-pyrrol-1-ylphenyl)pyridine-3-carboxamide
CID 56582460
N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71984859) is 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CN(Cc1ncnn1C)C(=O)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is PCMUYEFVKBRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-21(10-15-18-11-19-22(15)2)16(24)20-13-6-5-12(17)9-14(13)23-7-3-4-8-23/h3-9,11H,10H2,1-2H3,(H,20,24).
What are the key properties of 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 344.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-pyrrol-1-ylphenyl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71984859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).