1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C7H10F3N5O — CID 47165395

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cnnc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3N5O/c1-15-4-13-14-5(15)2-11-6(16)12-3-7(8,9)10/h4H,2-3H2,1H3,(H2,11,12,16)
InChIKeyWNLLYNAHBDNTSO-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.18
Rot. Bonds3

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47165395) has the molecular formula C7H10F3N5O and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47165395
Molecular FormulaC7H10F3N5O
Molecular Weight237.18 g/mol
Exact Mass237.08
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cnnc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3N5O/c1-15-4-13-14-5(15)2-11-6(16)12-3-7(8,9)10/h4H,2-3H2,1H3,(H2,11,12,16)
InChIKeyWNLLYNAHBDNTSO-UHFFFAOYSA-N
XLogP0.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 23005312
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252639
((1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl)methyl)(methyl)amine
CID 65649099
1-[(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792323
1-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792368
N-methyl-2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanamine
CID 123415296
2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
CID 47002368
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47228654
1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47849840
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 62119005
2,2-difluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 62119013
2,2,2-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 62119747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47165395) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cnnc1CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WNLLYNAHBDNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O/c1-15-4-13-14-5(15)2-11-6(16)12-3-7(8,9)10/h4H,2-3H2,1H3,(H2,11,12,16).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 237.18 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47165395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).