4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile

C17H15Cl2N5O3S2 — CID 174038592

IUPAC4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile
SMILESC[C@@H](O)C(CO)OC(Sc1cc(Cl)ccc1C#N)n1cc(-c2nc(Cl)cs2)nn1
InChIInChI=1S/C17H15Cl2N5O3S2/c1-9(26)13(7-25)27-17(29-14-4-11(18)3-2-10(14)5-20)24-6-12(22-23-24)16-21-15(19)8-28-16/h2-4,6,8-9,13,17,25-26H,7H2,1H3/t9-,13?,17?/m1/s1
InChIKeyWVSDXFVYHYNXKS-GJQJZUFJSA-N
MW472.38 g/mol
LogP3.59
Rot. Bonds8

About 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile

4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile (PubChem CID 174038592) has the molecular formula C17H15Cl2N5O3S2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile
PubChem CID174038592
Molecular FormulaC17H15Cl2N5O3S2
Molecular Weight472.38 g/mol
Exact Mass471.00
IUPAC Name4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile
SMILESC[C@@H](O)C(CO)OC(Sc1cc(Cl)ccc1C#N)n1cc(-c2nc(Cl)cs2)nn1
InChIInChI=1S/C17H15Cl2N5O3S2/c1-9(26)13(7-25)27-17(29-14-4-11(18)3-2-10(14)5-20)24-6-12(22-23-24)16-21-15(19)8-28-16/h2-4,6,8-9,13,17,25-26H,7H2,1H3/t9-,13?,17?/m1/s1
InChIKeyWVSDXFVYHYNXKS-GJQJZUFJSA-N
XLogP3.59
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile (CID 174038592) is 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile is C[C@@H](O)C(CO)OC(Sc1cc(Cl)ccc1C#N)n1cc(-c2nc(Cl)cs2)nn1.
What is the InChIKey of 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile?
The InChIKey is WVSDXFVYHYNXKS-GJQJZUFJSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3S2/c1-9(26)13(7-25)27-17(29-14-4-11(18)3-2-10(14)5-20)24-6-12(22-23-24)16-21-15(19)8-28-16/h2-4,6,8-9,13,17,25-26H,7H2,1H3/t9-,13?,17?/m1/s1.
What are the key properties of 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile?
4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile has a molecular weight of 472.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile is sourced from PubChem (CID 174038592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).