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

C17H23N5O2 — CID 94028869

IUPAC1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)N[C@H](c1ccc(OC)cc1)C1CC1
InChIInChI=1S/C17H23N5O2/c1-3-22-11-19-21-15(22)10-18-17(23)20-16(12-4-5-12)13-6-8-14(24-2)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H2,18,20,23)/t16-/m0/s1
InChIKeyBVDLEEGZKTXZBE-INIZCTEOSA-N
MW329.40 g/mol
LogP2.26
Rot. Bonds7

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

1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 94028869) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID94028869
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)N[C@H](c1ccc(OC)cc1)C1CC1
InChIInChI=1S/C17H23N5O2/c1-3-22-11-19-21-15(22)10-18-17(23)20-16(12-4-5-12)13-6-8-14(24-2)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H2,18,20,23)/t16-/m0/s1
InChIKeyBVDLEEGZKTXZBE-INIZCTEOSA-N
XLogP2.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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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-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99858682
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 17435926
1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 134042612
(2S)-2-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119275692
(2S)-2-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]pentanamide
CID 107569374
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291674
2-(aminomethyl)-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 65229389

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 94028869) is 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCn1cnnc1CNC(=O)N[C@H](c1ccc(OC)cc1)C1CC1.
What is the InChIKey of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is BVDLEEGZKTXZBE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-22-11-19-21-15(22)10-18-17(23)20-16(12-4-5-12)13-6-8-14(24-2)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H2,18,20,23)/t16-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 329.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 94028869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).