1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol

C17H21ClN6O — CID 57133418

IUPAC1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
SMILESCC(C)(c1ncn[nH]1)C(O)(CCc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C17H21ClN6O/c1-16(2,15-20-11-22-24-15)17(25,9-14-19-10-21-23-14)8-7-12-3-5-13(18)6-4-12/h3-6,10-11,25H,7-9H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyMFWLBLWVMKMQOP-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.46
Rot. Bonds7

About 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol

1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol (PubChem CID 57133418) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
PubChem CID57133418
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
SMILESCC(C)(c1ncn[nH]1)C(O)(CCc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C17H21ClN6O/c1-16(2,15-20-11-22-24-15)17(25,9-14-19-10-21-23-14)8-7-12-3-5-13(18)6-4-12/h3-6,10-11,25H,7-9H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyMFWLBLWVMKMQOP-UHFFFAOYSA-N
XLogP2.46
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 57008011
3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373649
3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373575
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
CID 70514961
1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 68738299
2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 88654184
2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol
CID 54291308
5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole
CID 164943779
1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
CID 57216224
5-(2,2-dimethylpentyl)-1H-1,2,4-triazole
CID 70291611
1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 113438644
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol (CID 57133418) is 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol is CC(C)(c1ncn[nH]1)C(O)(CCc1ccc(Cl)cc1)Cc1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The InChIKey is MFWLBLWVMKMQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-16(2,15-20-11-22-24-15)17(25,9-14-19-10-21-23-14)8-7-12-3-5-13(18)6-4-12/h3-6,10-11,25H,7-9H2,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol has a molecular weight of 360.85 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol is sourced from PubChem (CID 57133418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).