1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea

C15H19ClFN5O2 — CID 72899413

IUPAC1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOCCCn1cnnc1C(C)NC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFN5O2/c1-10(14-21-18-9-22(14)7-4-8-24-2)19-15(23)20-12-6-3-5-11(16)13(12)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,20,23)
InChIKeyHGGFPOFFYMQSQP-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.99
Rot. Bonds7

About 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea

1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 72899413) has the molecular formula C15H19ClFN5O2 and a molecular weight of 355.80 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID72899413
Molecular FormulaC15H19ClFN5O2
Molecular Weight355.80 g/mol
Exact Mass355.12
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOCCCn1cnnc1C(C)NC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFN5O2/c1-10(14-21-18-9-22(14)7-4-8-24-2)19-15(23)20-12-6-3-5-11(16)13(12)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,20,23)
InChIKeyHGGFPOFFYMQSQP-UHFFFAOYSA-N
XLogP2.99
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 97433614
1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 97444438
N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 78865907
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
2-chloro-4-fluoro-N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 91770169
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
CID 122562432
4,4-difluoro-N-[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]piperidine-1-carboxamide
CID 125436477
N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 97454387
3-fluoro-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 77086569
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
1-(3-chloro-2-fluorophenyl)-3-(1-thiophen-2-ylethyl)urea
CID 47133061
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 122565794

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 72899413) is 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea is COCCCn1cnnc1C(C)NC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is HGGFPOFFYMQSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O2/c1-10(14-21-18-9-22(14)7-4-8-24-2)19-15(23)20-12-6-3-5-11(16)13(12)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 355.80 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 72899413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).