1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

C20H20FN5S — CID 23790408

IUPAC1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESFc1ccccc1NC(=S)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20FN5S/c21-16-6-3-4-7-17(16)23-20(27)22-15-11-9-14(10-12-15)19-25-24-18-8-2-1-5-13-26(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H2,22,23,27)
InChIKeyJORNHAFZUHMEBL-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.62
Rot. Bonds3

About 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 23790408) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID23790408
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESFc1ccccc1NC(=S)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H20FN5S/c21-16-6-3-4-7-17(16)23-20(27)22-15-11-9-14(10-12-15)19-25-24-18-8-2-1-5-13-26(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H2,22,23,27)
InChIKeyJORNHAFZUHMEBL-UHFFFAOYSA-N
XLogP4.62
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 2331594
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-4-methyl-1-phenyl-
CID 3041413
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1-phenyl-
CID 3041416
1-(3-morpholin-4-ylpropyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 2108621
3-(2-methylphenyl)-1-phenyl-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea
CID 2370829
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N-methyl-1-phenyl-
CID 135463981
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N-ethyl-1-phenyl-
CID 135463982
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N-cyclopropyl-1-phenyl-
CID 135463983

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 23790408) is 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is Fc1ccccc1NC(=S)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is JORNHAFZUHMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S/c21-16-6-3-4-7-17(16)23-20(27)22-15-11-9-14(10-12-15)19-25-24-18-8-2-1-5-13-26(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H2,22,23,27).
What are the key properties of 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea has a molecular weight of 381.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is sourced from PubChem (CID 23790408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).