1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid

C19H30ClN4O6P — CID 11975177

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C16H22ClN3O.C3H8NO5P/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;5-3(6)1-4-2-10(7,8)9/h4-7,11-12,21H,8-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyURQFBGHTWGYPFX-UHFFFAOYSA-N
MW476.90 g/mol
LogP2.14
Rot. Bonds9

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid (PubChem CID 11975177) has the molecular formula C19H30ClN4O6P and a molecular weight of 476.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
PubChem CID11975177
Molecular FormulaC19H30ClN4O6P
Molecular Weight476.90 g/mol
Exact Mass476.16
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C16H22ClN3O.C3H8NO5P/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;5-3(6)1-4-2-10(7,8)9/h4-7,11-12,21H,8-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyURQFBGHTWGYPFX-UHFFFAOYSA-N
XLogP2.14
TPSA157.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 69337059
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanamide
CID 19956965
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14620416
1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol
CID 165363583

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid (CID 11975177) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid?
The InChIKey is URQFBGHTWGYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.C3H8NO5P/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;5-3(6)1-4-2-10(7,8)9/h4-7,11-12,21H,8-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid?
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid has a molecular weight of 476.90 g/mol, XLogP of 2.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 11975177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).