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

C16H21N5O — CID 94047977

IUPAC1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@@H](c1ccccc1)C1CC1)c1nncn1C
InChIInChI=1S/C16H21N5O/c1-11(15-20-17-10-21(15)2)18-16(22)19-14(13-8-9-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3,(H2,18,19,22)/t11-,14+/m1/s1
InChIKeyQKDGMHANQHVNIN-RISCZKNCSA-N
MW299.38 g/mol
LogP2.33
Rot. Bonds5

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

1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94047977) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94047977
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@@H](c1ccccc1)C1CC1)c1nncn1C
InChIInChI=1S/C16H21N5O/c1-11(15-20-17-10-21(15)2)18-16(22)19-14(13-8-9-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3,(H2,18,19,22)/t11-,14+/m1/s1
InChIKeyQKDGMHANQHVNIN-RISCZKNCSA-N
XLogP2.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95134936
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 97089227
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
1-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94251748
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97089877
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
CID 53499488
N-cyclopropyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylacetamide
CID 75457143
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
1-[cyclopropyl(phenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892838
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64817909
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 154774048

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94047977) is 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@@H](NC(=O)N[C@@H](c1ccccc1)C1CC1)c1nncn1C.
What is the InChIKey of 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QKDGMHANQHVNIN-RISCZKNCSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11(15-20-17-10-21(15)2)18-16(22)19-14(13-8-9-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3,(H2,18,19,22)/t11-,14+/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 299.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).