1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

C14H22F3N5O — CID 97060028

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCCc1nncn1CCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-2-12-21-19-9-22(12)7-6-18-13(23)20-11-5-3-4-10(8-11)14(15,16)17/h9-11H,2-8H2,1H3,(H2,18,20,23)/t10-,11+/m1/s1
InChIKeyDBZYQOJFFJEYRU-MNOVXSKESA-N
MW333.36 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 97060028) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID97060028
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCCc1nncn1CCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-2-12-21-19-9-22(12)7-6-18-13(23)20-11-5-3-4-10(8-11)14(15,16)17/h9-11H,2-8H2,1H3,(H2,18,20,23)/t10-,11+/m1/s1
InChIKeyDBZYQOJFFJEYRU-MNOVXSKESA-N
XLogP2.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (CID 97060028) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is CCc1nncn1CCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is DBZYQOJFFJEYRU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-2-12-21-19-9-22(12)7-6-18-13(23)20-11-5-3-4-10(8-11)14(15,16)17/h9-11H,2-8H2,1H3,(H2,18,20,23)/t10-,11+/m1/s1.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 333.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 97060028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).