1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea

C12H14ClFN6O — CID 167900175

IUPAC1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea
SMILESCc1cc(NC(=O)NC(C)(C)c2nn[nH]n2)cc(Cl)c1F
InChIInChI=1S/C12H14ClFN6O/c1-6-4-7(5-8(13)9(6)14)15-11(21)16-12(2,3)10-17-19-20-18-10/h4-5H,1-3H3,(H2,15,16,21)(H,17,18,19,20)
InChIKeyVMWGXMOXTHGSQZ-UHFFFAOYSA-N
MW312.74 g/mol
LogP2.36
Rot. Bonds3

About 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea

1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea (PubChem CID 167900175) has the molecular formula C12H14ClFN6O and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea
PubChem CID167900175
Molecular FormulaC12H14ClFN6O
Molecular Weight312.74 g/mol
Exact Mass312.09
IUPAC Name1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea
SMILESCc1cc(NC(=O)NC(C)(C)c2nn[nH]n2)cc(Cl)c1F
InChIInChI=1S/C12H14ClFN6O/c1-6-4-7(5-8(13)9(6)14)15-11(21)16-12(2,3)10-17-19-20-18-10/h4-5H,1-3H3,(H2,15,16,21)(H,17,18,19,20)
InChIKeyVMWGXMOXTHGSQZ-UHFFFAOYSA-N
XLogP2.36
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea with MolForge

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Related Compounds

N-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-carboxamide
CID 107577373
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-cyclopropyl-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 107576368
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
N-(3-chloro-4-fluorophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 2799348
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107574504
1-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 10452652
(4-fluoro-3,5-dimethylphenyl)carbamic acid
CID 175535904
1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea
CID 153184952
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216506
N-(3,5-dichloro-4-fluorophenyl)-2-(ethylamino)benzamide
CID 107575712

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea (CID 167900175) is 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea is Cc1cc(NC(=O)NC(C)(C)c2nn[nH]n2)cc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea?
The InChIKey is VMWGXMOXTHGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN6O/c1-6-4-7(5-8(13)9(6)14)15-11(21)16-12(2,3)10-17-19-20-18-10/h4-5H,1-3H3,(H2,15,16,21)(H,17,18,19,20).
What are the key properties of 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea?
1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea has a molecular weight of 312.74 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoro-5-methylphenyl)-3-[2-(2H-tetrazol-5-yl)propan-2-yl]urea is sourced from PubChem (CID 167900175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).