1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C15H19F2N5O — CID 97341732

IUPAC1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H](C)CCc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C15H19F2N5O/c1-9(3-4-11-5-6-12(16)13(17)7-11)20-15(23)21-10(2)14-18-8-19-22-14/h5-10H,3-4H2,1-2H3,(H,18,19,22)(H2,20,21,23)/t9-,10-/m0/s1
InChIKeyKRIZVBQZNGOJNO-UWVGGRQHSA-N
MW323.35 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 97341732) has the molecular formula C15H19F2N5O and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID97341732
Molecular FormulaC15H19F2N5O
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H](C)CCc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C15H19F2N5O/c1-9(3-4-11-5-6-12(16)13(17)7-11)20-15(23)21-10(2)14-18-8-19-22-14/h5-10H,3-4H2,1-2H3,(H,18,19,22)(H2,20,21,23)/t9-,10-/m0/s1
InChIKeyKRIZVBQZNGOJNO-UWVGGRQHSA-N
XLogP2.46
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341735
2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716336
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841
2-(3,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 82920324
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide
CID 86894183
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282665
2-chloro-6-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716588
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3-fluorophenyl)propanamide
CID 86894208
(2R)-N-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
CID 100642737

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 97341732) is 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is C[C@H](NC(=O)N[C@@H](C)CCc1ccc(F)c(F)c1)c1ncn[nH]1.
What is the InChIKey of 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is KRIZVBQZNGOJNO-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19F2N5O/c1-9(3-4-11-5-6-12(16)13(17)7-11)20-15(23)21-10(2)14-18-8-19-22-14/h5-10H,3-4H2,1-2H3,(H,18,19,22)(H2,20,21,23)/t9-,10-/m0/s1.
What are the key properties of 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 323.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 97341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).