1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea

C23H25N7O2 — CID 171159214

IUPAC1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3ccccc3)C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C23H25N7O2/c1-14-24-21(30(29-14)22-26-17-9-5-6-10-18(17)27-22)15-11-12-20(31)19(13-15)28-23(32)25-16-7-3-2-4-8-16/h2-10,15,19-20,31H,11-13H2,1H3,(H,26,27)(H2,25,28,32)/t15-,19+,20+/m0/s1
InChIKeyXFYAQHWOAUQOOP-CWFSZBLJSA-N
MW431.50 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea (PubChem CID 171159214) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
PubChem CID171159214
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3ccccc3)C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C23H25N7O2/c1-14-24-21(30(29-14)22-26-17-9-5-6-10-18(17)27-22)15-11-12-20(31)19(13-15)28-23(32)25-16-7-3-2-4-8-16/h2-10,15,19-20,31H,11-13H2,1H3,(H,26,27)(H2,25,28,32)/t15-,19+,20+/m0/s1
InChIKeyXFYAQHWOAUQOOP-CWFSZBLJSA-N
XLogP3.27
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
CID 171159216
N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
CID 171159172
(1R,2R,4S)-2-amino-4-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155939196
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 171159218
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
CID 171159109
2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid
CID 155939332
2-[5-cyclopropyl-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1H-benzimidazole
CID 74250381
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
CID 75529455

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea (CID 171159214) is 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3ccccc3)C2)n(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea?
The InChIKey is XFYAQHWOAUQOOP-CWFSZBLJSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-14-24-21(30(29-14)22-26-17-9-5-6-10-18(17)27-22)15-11-12-20(31)19(13-15)28-23(32)25-16-7-3-2-4-8-16/h2-10,15,19-20,31H,11-13H2,1H3,(H,26,27)(H2,25,28,32)/t15-,19+,20+/m0/s1.
What are the key properties of 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea?
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea has a molecular weight of 431.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea is sourced from PubChem (CID 171159214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).