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

C17H21N5S — CID 7941844

IUPAC1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)NC1CC1
InChIInChI=1S/C17H21N5S/c23-17(19-14-9-10-14)18-13-7-5-12(6-8-13)16-21-20-15-4-2-1-3-11-22(15)16/h5-8,14H,1-4,9-11H2,(H2,18,19,23)
InChIKeyBENCXYBSHFSSKY-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.12
Rot. Bonds3

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

1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 7941844) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
PubChem CID7941844
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)NC1CC1
InChIInChI=1S/C17H21N5S/c23-17(19-14-9-10-14)18-13-7-5-12(6-8-13)16-21-20-15-4-2-1-3-11-22(15)16/h5-8,14H,1-4,9-11H2,(H2,18,19,23)
InChIKeyBENCXYBSHFSSKY-UHFFFAOYSA-N
XLogP3.12
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.12
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

1-(3-chloro-4-methylphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 23966788
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
CID 41037295
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8502877
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 7941844) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is S=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
The InChIKey is BENCXYBSHFSSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c23-17(19-14-9-10-14)18-13-7-5-12(6-8-13)16-21-20-15-4-2-1-3-11-22(15)16/h5-8,14H,1-4,9-11H2,(H2,18,19,23).
What are the key properties of 1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?
1-cyclopropyl-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 327.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-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 7941844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).