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

C17H23N5O2 — CID 97158602

IUPAC1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)N[C@H]3CCCC3(C)C)cc2)c1=O
InChIInChI=1S/C17H23N5O2/c1-17(2)10-4-5-14(17)20-15(23)19-12-6-8-13(9-7-12)22-16(24)21(3)11-18-22/h6-9,11,14H,4-5,10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyDYZHOCCULXHSTA-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.27
Rot. Bonds3

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

1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea (PubChem CID 97158602) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
PubChem CID97158602
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea
SMILESCn1cnn(-c2ccc(NC(=O)N[C@H]3CCCC3(C)C)cc2)c1=O
InChIInChI=1S/C17H23N5O2/c1-17(2)10-4-5-14(17)20-15(23)19-12-6-8-13(9-7-12)22-16(24)21(3)11-18-22/h6-9,11,14H,4-5,10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyDYZHOCCULXHSTA-AWEZNQCLSA-N
XLogP2.27
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea (CID 97158602) is 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea is Cn1cnn(-c2ccc(NC(=O)N[C@H]3CCCC3(C)C)cc2)c1=O.
What is the InChIKey of 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
The InChIKey is DYZHOCCULXHSTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2)10-4-5-14(17)20-15(23)19-12-6-8-13(9-7-12)22-16(24)21(3)11-18-22/h6-9,11,14H,4-5,10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea?
1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea has a molecular weight of 329.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethylcyclopentyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]urea is sourced from PubChem (CID 97158602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).