1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea

C17H26N6O — CID 94201454

IUPAC1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(CC)[C@@H](C)CNC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C17H26N6O/c1-4-22(5-2)14(3)11-18-17(24)19-12-16-21-20-13-23(16)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,18,19,24)/t14-/m0/s1
InChIKeyWAEGXPANVXKHHQ-AWEZNQCLSA-N
MW330.44 g/mol
LogP1.80
Rot. Bonds8

About 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea

1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 94201454) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID94201454
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(CC)[C@@H](C)CNC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C17H26N6O/c1-4-22(5-2)14(3)11-18-17(24)19-12-16-21-20-13-23(16)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,18,19,24)/t14-/m0/s1
InChIKeyWAEGXPANVXKHHQ-AWEZNQCLSA-N
XLogP1.80
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (CID 94201454) is 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is CCN(CC)[C@@H](C)CNC(=O)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WAEGXPANVXKHHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-22(5-2)14(3)11-18-17(24)19-12-16-21-20-13-23(16)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,18,19,24)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 330.44 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 94201454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).