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

C21H17ClF2N4O4S — CID 122468004

IUPAC2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C21H17ClF2N4O4S/c22-13-6-12(3-1-11(13)7-25)33-21-20(31)18(19(30)17(9-29)32-21)28-8-16(26-27-28)10-2-4-14(23)15(24)5-10/h1-6,8,17-21,29-31H,9H2/t17?,18-,19-,20?,21+/m0/s1
InChIKeyXXTJLOICUURUNS-QQVZOVBDSA-N
MW494.91 g/mol
LogP2.52
Rot. Bonds5

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

2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (PubChem CID 122468004) has the molecular formula C21H17ClF2N4O4S and a molecular weight of 494.91 g/mol. Its IUPAC name is 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
PubChem CID122468004
Molecular FormulaC21H17ClF2N4O4S
Molecular Weight494.91 g/mol
Exact Mass494.06
IUPAC Name2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl
InChIInChI=1S/C21H17ClF2N4O4S/c22-13-6-12(3-1-11(13)7-25)33-21-20(31)18(19(30)17(9-29)32-21)28-8-16(26-27-28)10-2-4-14(23)15(24)5-10/h1-6,8,17-21,29-31H,9H2/t17?,18-,19-,20?,21+/m0/s1
InChIKeyXXTJLOICUURUNS-QQVZOVBDSA-N
XLogP2.52
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (CID 122468004) is 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is N#Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)C2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?
The InChIKey is XXTJLOICUURUNS-QQVZOVBDSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4S/c22-13-6-12(3-1-11(13)7-25)33-21-20(31)18(19(30)17(9-29)32-21)28-8-16(26-27-28)10-2-4-14(23)15(24)5-10/h1-6,8,17-21,29-31H,9H2/t17?,18-,19-,20?,21+/m0/s1.
What are the key properties of 2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?
2-chloro-4-[(2R,4S,5R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile has a molecular weight of 494.91 g/mol, XLogP of 2.52, 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)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 122468004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).