1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

C12H12ClF2N5O — CID 146140533

IUPAC1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2cc(F)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C12H12ClF2N5O/c1-6-18-11(20-19-6)5-17-12(21)16-4-7-2-10(15)8(13)3-9(7)14/h2-3H,4-5H2,1H3,(H2,16,17,21)(H,18,19,20)
InChIKeyMVXBKFRDUNZZIN-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.04
Rot. Bonds4

About 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 146140533) has the molecular formula C12H12ClF2N5O and a molecular weight of 315.71 g/mol. Its IUPAC name is 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID146140533
Molecular FormulaC12H12ClF2N5O
Molecular Weight315.71 g/mol
Exact Mass315.07
IUPAC Name1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2cc(F)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C12H12ClF2N5O/c1-6-18-11(20-19-6)5-17-12(21)16-4-7-2-10(15)8(13)3-9(7)14/h2-3H,4-5H2,1H3,(H2,16,17,21)(H,18,19,20)
InChIKeyMVXBKFRDUNZZIN-UHFFFAOYSA-N
XLogP2.04
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 138022624
1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 165449469
N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
CID 136538213
4-(3-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 77078604
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 138025060
3-(2-chlorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 45206269
5-ethyl-4-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 56781987
1-(2-chlorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
CID 115645203
6-chloro-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-8-carboxamide
CID 56781980
5-[(2-fluorophenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56755768
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 146140533) is 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CNC(=O)NCc2cc(F)c(Cl)cc2F)n[nH]1.
What is the InChIKey of 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is MVXBKFRDUNZZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N5O/c1-6-18-11(20-19-6)5-17-12(21)16-4-7-2-10(15)8(13)3-9(7)14/h2-3H,4-5H2,1H3,(H2,16,17,21)(H,18,19,20).
What are the key properties of 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 315.71 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 146140533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).