1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

C26H31Cl2N7OS — CID 88537260

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H22ClN3O.C10H9ClN4S/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h4-7,11-12,21H,8-10H2,1-3H3;1-2,5H,3-4,6H2/b;14-10-
InChIKeyBYSWJCSNCHKDLN-KVIVADCXSA-N
MW560.56 g/mol
LogP5.46
Rot. Bonds7

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 88537260) has the molecular formula C26H31Cl2N7OS and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID88537260
Molecular FormulaC26H31Cl2N7OS
Molecular Weight560.56 g/mol
Exact Mass559.17
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H22ClN3O.C10H9ClN4S/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h4-7,11-12,21H,8-10H2,1-3H3;1-2,5H,3-4,6H2/b;14-10-
InChIKeyBYSWJCSNCHKDLN-KVIVADCXSA-N
XLogP5.46
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 88537260) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is BYSWJCSNCHKDLN-KVIVADCXSA-N. The full InChI is InChI=1S/C16H22ClN3O.C10H9ClN4S/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h4-7,11-12,21H,8-10H2,1-3H3;1-2,5H,3-4,6H2/b;14-10-.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 560.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 88537260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).