1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C14H11F2N5OS — CID 122275994

IUPAC1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)Nc1c(F)cccc1F
InChIInChI=1S/C14H11F2N5OS/c15-11-2-1-3-12(16)13(11)18-14(22)17-6-9-7-21(20-19-9)10-4-5-23-8-10/h1-5,7-8H,6H2,(H2,17,18,22)
InChIKeySXVBOJKLXWOWKM-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122275994) has the molecular formula C14H11F2N5OS and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122275994
Molecular FormulaC14H11F2N5OS
Molecular Weight335.34 g/mol
Exact Mass335.07
IUPAC Name1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)Nc1c(F)cccc1F
InChIInChI=1S/C14H11F2N5OS/c15-11-2-1-3-12(16)13(11)18-14(22)17-6-9-7-21(20-19-9)10-4-5-23-8-10/h1-5,7-8H,6H2,(H2,17,18,22)
InChIKeySXVBOJKLXWOWKM-UHFFFAOYSA-N
XLogP2.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275968
1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275943
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275978
1-(4-methyl-3-pyridinyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275949
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
CID 122275830
4-phenyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]oxane-4-carboxamide
CID 122275716
2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122162202
2-ethoxy-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275655
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122275994) is 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccsc2)nn1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is SXVBOJKLXWOWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5OS/c15-11-2-1-3-12(16)13(11)18-14(22)17-6-9-7-21(20-19-9)10-4-5-23-8-10/h1-5,7-8H,6H2,(H2,17,18,22).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 335.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122275994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).