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

C18H27N5O2 — CID 97241929

IUPAC1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-13(2)16(24)18(3,4)10-21-17(25)20-9-14-5-7-15(8-6-14)23-12-19-11-22-23/h5-8,11-13,16,24H,9-10H2,1-4H3,(H2,20,21,25)/t16-/m1/s1
InChIKeyHGBFZYZTHKAUBP-MRXNPFEDSA-N
MW345.45 g/mol
LogP2.11
Rot. Bonds7

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

1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 97241929) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID97241929
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-13(2)16(24)18(3,4)10-21-17(25)20-9-14-5-7-15(8-6-14)23-12-19-11-22-23/h5-8,11-13,16,24H,9-10H2,1-4H3,(H2,20,21,25)/t16-/m1/s1
InChIKeyHGBFZYZTHKAUBP-MRXNPFEDSA-N
XLogP2.11
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97313536
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 46986656
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
(2S)-3-cyclohexyl-2-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 129433174
3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97081623
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 97241929) is 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is CC(C)[C@@H](O)C(C)(C)CNC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is HGBFZYZTHKAUBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(2)16(24)18(3,4)10-21-17(25)20-9-14-5-7-15(8-6-14)23-12-19-11-22-23/h5-8,11-13,16,24H,9-10H2,1-4H3,(H2,20,21,25)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 345.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 97241929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).