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

C18H25N5O2 — CID 111504113

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCC1CCCC(O)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H25N5O2/c1-13(15-5-7-16(8-6-15)23-12-19-11-21-23)22-18(25)20-10-14-3-2-4-17(24)9-14/h5-8,11-14,17,24H,2-4,9-10H2,1H3,(H2,20,22,25)
InChIKeyLWWFQQDEIPHZAS-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.18
Rot. Bonds5

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

1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 111504113) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID111504113
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCC1CCCC(O)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H25N5O2/c1-13(15-5-7-16(8-6-15)23-12-19-11-21-23)22-18(25)20-10-14-3-2-4-17(24)9-14/h5-8,11-14,17,24H,2-4,9-10H2,1H3,(H2,20,22,25)
InChIKeyLWWFQQDEIPHZAS-UHFFFAOYSA-N
XLogP2.18
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-hydroxycyclohexyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111460488
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111505263
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 112806218

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 111504113) is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)NCC1CCCC(O)C1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is LWWFQQDEIPHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(15-5-7-16(8-6-15)23-12-19-11-21-23)22-18(25)20-10-14-3-2-4-17(24)9-14/h5-8,11-14,17,24H,2-4,9-10H2,1H3,(H2,20,22,25).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 111504113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).