1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C6H8F3N5O — CID 47849840

IUPAC1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ncn[nH]1)NCC(F)(F)F
InChIInChI=1S/C6H8F3N5O/c7-6(8,9)2-11-5(15)10-1-4-12-3-13-14-4/h3H,1-2H2,(H2,10,11,15)(H,12,13,14)
InChIKeyLCCQJXADTCFIQL-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.17
Rot. Bonds3

About 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47849840) has the molecular formula C6H8F3N5O and a molecular weight of 223.16 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47849840
Molecular FormulaC6H8F3N5O
Molecular Weight223.16 g/mol
Exact Mass223.07
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ncn[nH]1)NCC(F)(F)F
InChIInChI=1S/C6H8F3N5O/c7-6(8,9)2-11-5(15)10-1-4-12-3-13-14-4/h3H,1-2H2,(H2,10,11,15)(H,12,13,14)
InChIKeyLCCQJXADTCFIQL-UHFFFAOYSA-N
XLogP0.17
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 79162269
methyl(4H-1,2,4-triazol-3-ylmethyl)amine
CID 54594622
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-fluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 90793360
1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47165395
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47228654
2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
CID 47815788
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982689
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61000107
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 62949787
3,3,3-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510849
2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511478

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 47849840) is 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCc1ncn[nH]1)NCC(F)(F)F.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LCCQJXADTCFIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N5O/c7-6(8,9)2-11-5(15)10-1-4-12-3-13-14-4/h3H,1-2H2,(H2,10,11,15)(H,12,13,14).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 223.16 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47849840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).