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

C20H21N5O — CID 97081623

IUPAC1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-n2cncn2)cc1)NC[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c26-20(23-12-17-10-19(17)16-4-2-1-3-5-16)22-11-15-6-8-18(9-7-15)25-14-21-13-24-25/h1-9,13-14,17,19H,10-12H2,(H2,22,23,26)/t17-,19+/m0/s1
InChIKeyLZPGKZQFJWXUEF-PKOBYXMFSA-N
MW347.42 g/mol
LogP2.87
Rot. Bonds6

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

1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 97081623) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID97081623
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-n2cncn2)cc1)NC[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c26-20(23-12-17-10-19(17)16-4-2-1-3-5-16)22-11-15-6-8-18(9-7-15)25-14-21-13-24-25/h1-9,13-14,17,19H,10-12H2,(H2,22,23,26)/t17-,19+/m0/s1
InChIKeyLZPGKZQFJWXUEF-PKOBYXMFSA-N
XLogP2.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97313536
N-[[(1S,2R)-2-phenylcyclopropyl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 97081592
N-[(2-phenylcyclopropyl)methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 71931856
N-[[(1R,2R)-2-phenylcyclopropyl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 97081594
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55924498
3,3-difluoro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 136539200
N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]indolizine-3-carboxamide
CID 162638492
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 99625310

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 97081623) is 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is O=C(NCc1ccc(-n2cncn2)cc1)NC[C@@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is LZPGKZQFJWXUEF-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20(23-12-17-10-19(17)16-4-2-1-3-5-16)22-11-15-6-8-18(9-7-15)25-14-21-13-24-25/h1-9,13-14,17,19H,10-12H2,(H2,22,23,26)/t17-,19+/m0/s1.
What are the key properties of 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 97081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).