1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea

C19H19N5O2 — CID 97158582

IUPAC1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)N[C@H]3C[C@H]3c3ccccc3)cc2)c1=O
InChIInChI=1S/C19H19N5O2/c1-23-12-20-24(19(23)26)15-9-7-14(8-10-15)21-18(25)22-17-11-16(17)13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3,(H2,21,22,25)/t16-,17-/m0/s1
InChIKeyZOYDGEVJQZCUJI-IRXDYDNUSA-N
MW349.39 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea

1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea (PubChem CID 97158582) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea.

Molecular Properties

Compound Name1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea
PubChem CID97158582
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)N[C@H]3C[C@H]3c3ccccc3)cc2)c1=O
InChIInChI=1S/C19H19N5O2/c1-23-12-20-24(19(23)26)15-9-7-14(8-10-15)21-18(25)22-17-11-16(17)13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3,(H2,21,22,25)/t16-,17-/m0/s1
InChIKeyZOYDGEVJQZCUJI-IRXDYDNUSA-N
XLogP2.25
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea?
The IUPAC name of 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea (CID 97158582) is 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea.
What is the SMILES notation for 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea?
The canonical SMILES for 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea is Cn1cnn(-c2ccc(NC(=O)N[C@H]3C[C@H]3c3ccccc3)cc2)c1=O.
What is the InChIKey of 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea?
The InChIKey is ZOYDGEVJQZCUJI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-23-12-20-24(19(23)26)15-9-7-14(8-10-15)21-18(25)22-17-11-16(17)13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3,(H2,21,22,25)/t16-,17-/m0/s1.
What are the key properties of 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea?
1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea has a molecular weight of 349.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-3-[(1S,2S)-2-phenylcyclopropyl]urea is sourced from PubChem (CID 97158582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).