(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol

C12H16ClN3O — CID 124927499

IUPAC(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
SMILESCCC#CC[C@](O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C12H16ClN3O/c1-2-3-4-5-12(17,11(13)6-7-11)8-16-10-14-9-15-16/h9-10,17H,2,5-8H2,1H3/t12-/m0/s1
InChIKeyQWOZLSWZRKWIME-LBPRGKRZSA-N
MW253.73 g/mol
LogP1.58
Rot. Bonds4

About (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol

(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol (PubChem CID 124927499) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol.

Molecular Properties

Compound Name(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
PubChem CID124927499
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
SMILESCCC#CC[C@](O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C12H16ClN3O/c1-2-3-4-5-12(17,11(13)6-7-11)8-16-10-14-9-15-16/h9-10,17H,2,5-8H2,1H3/t12-/m0/s1
InChIKeyQWOZLSWZRKWIME-LBPRGKRZSA-N
XLogP1.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 15022048
2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71112964
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
CID 156631901
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
4-(3-bromo-4-fluorophenyl)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66894486
1-(3-chloropyridazin-4-yl)-2-(1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 121254759
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
(2R,3R,4S,5S,6R)-2-[3-chloro-4-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171040304
1-[1-(2-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-2-yl]cyclopropane-1-carbonitrile
CID 19010587
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol?
The IUPAC name of (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol (CID 124927499) is (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol.
What is the SMILES notation for (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol?
The canonical SMILES for (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol is CCC#CC[C@](O)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol?
The InChIKey is QWOZLSWZRKWIME-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-3-4-5-12(17,11(13)6-7-11)8-16-10-14-9-15-16/h9-10,17H,2,5-8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol?
(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol has a molecular weight of 253.73 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol is sourced from PubChem (CID 124927499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).