2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile

C21H15ClF4N4O4S — CID 122467996

IUPAC2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C21H15ClF4N4O4S/c22-10-4-16(11(23)3-9(10)5-27)35-21-20(33)18(19(32)15(7-31)34-21)30-6-14(28-29-30)8-1-12(24)17(26)13(25)2-8/h1-4,6,15,18-21,31-33H,7H2/t15?,18-,19-,20?,21+/m0/s1
InChIKeyISRZJDPKYGIWSM-RZTPSRECSA-N
MW530.89 g/mol
LogP2.80
Rot. Bonds5

About 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile

2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile (PubChem CID 122467996) has the molecular formula C21H15ClF4N4O4S and a molecular weight of 530.89 g/mol. Its IUPAC name is 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile
PubChem CID122467996
Molecular FormulaC21H15ClF4N4O4S
Molecular Weight530.89 g/mol
Exact Mass530.04
IUPAC Name2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C21H15ClF4N4O4S/c22-10-4-16(11(23)3-9(10)5-27)35-21-20(33)18(19(32)15(7-31)34-21)30-6-14(28-29-30)8-1-12(24)17(26)13(25)2-8/h1-4,6,15,18-21,31-33H,7H2/t15?,18-,19-,20?,21+/m0/s1
InChIKeyISRZJDPKYGIWSM-RZTPSRECSA-N
XLogP2.80
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.89
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile (CID 122467996) is 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile is N#Cc1cc(F)c(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile?
The InChIKey is ISRZJDPKYGIWSM-RZTPSRECSA-N. The full InChI is InChI=1S/C21H15ClF4N4O4S/c22-10-4-16(11(23)3-9(10)5-27)35-21-20(33)18(19(32)15(7-31)34-21)30-6-14(28-29-30)8-1-12(24)17(26)13(25)2-8/h1-4,6,15,18-21,31-33H,7H2/t15?,18-,19-,20?,21+/m0/s1.
What are the key properties of 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile?
2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile has a molecular weight of 530.89 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 122467996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).