1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea

C15H15FN6OS — CID 100739913

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea
SMILESCCc1cnc(CNC(=O)Nc2ccc(-c3ncn[nH]3)cc2F)s1
InChIInChI=1S/C15H15FN6OS/c1-2-10-6-17-13(24-10)7-18-15(23)21-12-4-3-9(5-11(12)16)14-19-8-20-22-14/h3-6,8H,2,7H2,1H3,(H2,18,21,23)(H,19,20,22)
InChIKeyAUTDXXVZFJQAPV-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.95
Rot. Bonds5

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea (PubChem CID 100739913) has the molecular formula C15H15FN6OS and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea
PubChem CID100739913
Molecular FormulaC15H15FN6OS
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea
SMILESCCc1cnc(CNC(=O)Nc2ccc(-c3ncn[nH]3)cc2F)s1
InChIInChI=1S/C15H15FN6OS/c1-2-10-6-17-13(24-10)7-18-15(23)21-12-4-3-9(5-11(12)16)14-19-8-20-22-14/h3-6,8H,2,7H2,1H3,(H2,18,21,23)(H,19,20,22)
InChIKeyAUTDXXVZFJQAPV-UHFFFAOYSA-N
XLogP2.95
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea (CID 100739913) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea is CCc1cnc(CNC(=O)Nc2ccc(-c3ncn[nH]3)cc2F)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The InChIKey is AUTDXXVZFJQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6OS/c1-2-10-6-17-13(24-10)7-18-15(23)21-12-4-3-9(5-11(12)16)14-19-8-20-22-14/h3-6,8H,2,7H2,1H3,(H2,18,21,23)(H,19,20,22).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea has a molecular weight of 346.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]urea is sourced from PubChem (CID 100739913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).