(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol

C19H12ClN5OS — CID 88589292

IUPAC(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
SMILES[C-]#[N+]c1cc(-c2cc([C@H](O)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C19H12ClN5OS/c1-21-16-8-12(6-7-22-16)15-9-14(18(27-15)19-23-10-24-25-19)17(26)11-2-4-13(20)5-3-11/h2-10,17,26H,(H,23,24,25)/t17-/m1/s1
InChIKeyBCIRGWNKTOOEPD-QGZVFWFLSA-N
MW393.86 g/mol
LogP4.88
Rot. Bonds4

About (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol

(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol (PubChem CID 88589292) has the molecular formula C19H12ClN5OS and a molecular weight of 393.86 g/mol. Its IUPAC name is (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol.

Molecular Properties

Compound Name(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
PubChem CID88589292
Molecular FormulaC19H12ClN5OS
Molecular Weight393.86 g/mol
Exact Mass393.05
IUPAC Name(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
SMILES[C-]#[N+]c1cc(-c2cc([C@H](O)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C19H12ClN5OS/c1-21-16-8-12(6-7-22-16)15-9-14(18(27-15)19-23-10-24-25-19)17(26)11-2-4-13(20)5-3-11/h2-10,17,26H,(H,23,24,25)/t17-/m1/s1
InChIKeyBCIRGWNKTOOEPD-QGZVFWFLSA-N
XLogP4.88
TPSA79.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol?
The IUPAC name of (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol (CID 88589292) is (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol.
What is the SMILES notation for (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol?
The canonical SMILES for (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol is [C-]#[N+]c1cc(-c2cc([C@H](O)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol?
The InChIKey is BCIRGWNKTOOEPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H12ClN5OS/c1-21-16-8-12(6-7-22-16)15-9-14(18(27-15)19-23-10-24-25-19)17(26)11-2-4-13(20)5-3-11/h2-10,17,26H,(H,23,24,25)/t17-/m1/s1.
What are the key properties of (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol?
(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol has a molecular weight of 393.86 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol is sourced from PubChem (CID 88589292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).