1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea

C11H16F3N5O — CID 129433840

IUPAC1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESC=CC[C@H](CC)NC(=O)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H16F3N5O/c1-3-5-7(4-2)16-10(20)15-6-8-17-9(19-18-8)11(12,13)14/h3,7H,1,4-6H2,2H3,(H2,15,16,20)(H,17,18,19)/t7-/m0/s1
InChIKeyUEFQVHSVAGMTSY-ZETCQYMHSA-N
MW291.28 g/mol
LogP1.98
Rot. Bonds6

About 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea

1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (PubChem CID 129433840) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
PubChem CID129433840
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESC=CC[C@H](CC)NC(=O)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H16F3N5O/c1-3-5-7(4-2)16-10(20)15-6-8-17-9(19-18-8)11(12,13)14/h3,7H,1,4-6H2,2H3,(H2,15,16,20)(H,17,18,19)/t7-/m0/s1
InChIKeyUEFQVHSVAGMTSY-ZETCQYMHSA-N
XLogP1.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 84599556
1-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 97613654
1-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 97613655
1-hex-5-en-3-yl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 121525289
1-[(3R)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 129433839
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pent-4-enamide
CID 81777702
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine
CID 104583258
N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]hex-5-en-2-amine
CID 104583652
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine
CID 115891187
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine
CID 115891188
5-ethyl-N-pent-4-en-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116042813
N-pent-4-en-2-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116042814

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The IUPAC name of 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (CID 129433840) is 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is C=CC[C@H](CC)NC(=O)NCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The InChIKey is UEFQVHSVAGMTSY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-3-5-7(4-2)16-10(20)15-6-8-17-9(19-18-8)11(12,13)14/h3,7H,1,4-6H2,2H3,(H2,15,16,20)(H,17,18,19)/t7-/m0/s1.
What are the key properties of 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea has a molecular weight of 291.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-hex-5-en-3-yl]-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is sourced from PubChem (CID 129433840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).