1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea

C12H20F2N6O — CID 164633094

IUPAC1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea
SMILESCCn1nc(C)nc1NC(=O)N[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C12H20F2N6O/c1-3-20-11(15-8(2)18-20)17-12(21)16-9-4-5-19(6-9)7-10(13)14/h9-10H,3-7H2,1-2H3,(H2,15,16,17,18,21)/t9-/m0/s1
InChIKeyWFLXRIZCQMGLRL-VIFPVBQESA-N
MW302.33 g/mol
LogP1.07
Rot. Bonds5

About 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea

1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea (PubChem CID 164633094) has the molecular formula C12H20F2N6O and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea
PubChem CID164633094
Molecular FormulaC12H20F2N6O
Molecular Weight302.33 g/mol
Exact Mass302.17
IUPAC Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea
SMILESCCn1nc(C)nc1NC(=O)N[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C12H20F2N6O/c1-3-20-11(15-8(2)18-20)17-12(21)16-9-4-5-19(6-9)7-10(13)14/h9-10H,3-7H2,1-2H3,(H2,15,16,17,18,21)/t9-/m0/s1
InChIKeyWFLXRIZCQMGLRL-VIFPVBQESA-N
XLogP1.07
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea (CID 164633094) is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea is CCn1nc(C)nc1NC(=O)N[C@H]1CCN(CC(F)F)C1.
What is the InChIKey of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea?
The InChIKey is WFLXRIZCQMGLRL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F2N6O/c1-3-20-11(15-8(2)18-20)17-12(21)16-9-4-5-19(6-9)7-10(13)14/h9-10H,3-7H2,1-2H3,(H2,15,16,17,18,21)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea?
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea has a molecular weight of 302.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 164633094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).