N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C22H23N5O2S — CID 9092555

IUPACN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H23N5O2S/c28-21(12-11-18-15-27(26-23-18)14-16-7-3-1-4-8-16)24-25-22(29)20-13-17-9-5-2-6-10-19(17)30-20/h1,3-4,7-8,11-13,15H,2,5-6,9-10,14H2,(H,24,28)(H,25,29)/b12-11+
InChIKeyKVCUVAQXOQUXBL-VAWYXSNFSA-N
MW421.53 g/mol
LogP3.13
Rot. Bonds5

About N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 9092555) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID9092555
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C22H23N5O2S/c28-21(12-11-18-15-27(26-23-18)14-16-7-3-1-4-8-16)24-25-22(29)20-13-17-9-5-2-6-10-19(17)30-20/h1,3-4,7-8,11-13,15H,2,5-6,9-10,14H2,(H,24,28)(H,25,29)/b12-11+
InChIKeyKVCUVAQXOQUXBL-VAWYXSNFSA-N
XLogP3.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
CID 9093077
(E)-3-(1-benzyltriazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 46520257
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9441612
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 9092555) is N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is KVCUVAQXOQUXBL-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-21(12-11-18-15-27(26-23-18)14-16-7-3-1-4-8-16)24-25-22(29)20-13-17-9-5-2-6-10-19(17)30-20/h1,3-4,7-8,11-13,15H,2,5-6,9-10,14H2,(H,24,28)(H,25,29)/b12-11+.
What are the key properties of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 421.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 9092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).