1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea

C14H16F3N5O — CID 139473675

IUPAC1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H16F3N5O/c1-8(2)19-13(23)18-7-9-3-5-10(6-4-9)11-20-12(22-21-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,23)(H,20,21,22)
InChIKeyBAQLZVBTXKZAEL-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.70
Rot. Bonds4

About 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea

1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 139473675) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea
PubChem CID139473675
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H16F3N5O/c1-8(2)19-13(23)18-7-9-3-5-10(6-4-9)11-20-12(22-21-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,23)(H,20,21,22)
InChIKeyBAQLZVBTXKZAEL-UHFFFAOYSA-N
XLogP2.70
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 139473675) is 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea is CC(C)NC(=O)NCc1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea?
The InChIKey is BAQLZVBTXKZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8(2)19-13(23)18-7-9-3-5-10(6-4-9)11-20-12(22-21-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,19,23)(H,20,21,22).
What are the key properties of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea?
1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 327.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 139473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).