1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea

C18H20N6O — CID 119053049

IUPAC1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESCc1ccc(-c2cccnc2)cc1NC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C18H20N6O/c1-13-6-7-14(15-4-2-8-19-11-15)10-16(13)23-18(25)20-9-3-5-17-21-12-22-24-17/h2,4,6-8,10-12H,3,5,9H2,1H3,(H2,20,23,25)(H,21,22,24)
InChIKeyMPZYXXJWASGIFI-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.93
Rot. Bonds6

About 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea

1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (PubChem CID 119053049) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
PubChem CID119053049
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESCc1ccc(-c2cccnc2)cc1NC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C18H20N6O/c1-13-6-7-14(15-4-2-8-19-11-15)10-16(13)23-18(25)20-9-3-5-17-21-12-22-24-17/h2,4,6-8,10-12H,3,5,9H2,1H3,(H2,20,23,25)(H,21,22,24)
InChIKeyMPZYXXJWASGIFI-UHFFFAOYSA-N
XLogP2.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64548665
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
3-(ethylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-4-carboxamide
CID 105070362
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
1-(2-pyridin-3-ylethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3720168
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518360

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The IUPAC name of 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (CID 119053049) is 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.
What is the SMILES notation for 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The canonical SMILES for 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is Cc1ccc(-c2cccnc2)cc1NC(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The InChIKey is MPZYXXJWASGIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-6-7-14(15-4-2-8-19-11-15)10-16(13)23-18(25)20-9-3-5-17-21-12-22-24-17/h2,4,6-8,10-12H,3,5,9H2,1H3,(H2,20,23,25)(H,21,22,24).
What are the key properties of 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea has a molecular weight of 336.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is sourced from PubChem (CID 119053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).