N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C24H25ClN6S — CID 17333317

IUPACN-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCn1c2ccccc2c2cc(CNCCSc3nnnn3-c3ccccc3)ccc21.Cl
InChIInChI=1S/C24H24N6S.ClH/c1-2-29-22-11-7-6-10-20(22)21-16-18(12-13-23(21)29)17-25-14-15-31-24-26-27-28-30(24)19-8-4-3-5-9-19;/h3-13,16,25H,2,14-15,17H2,1H3;1H
InChIKeyUSNJLGDSZQUABZ-UHFFFAOYSA-N
MW465.03 g/mol
LogP5.09
Rot. Bonds8

About N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333317) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333317
Molecular FormulaC24H25ClN6S
Molecular Weight465.03 g/mol
Exact Mass464.15
IUPAC NameN-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCn1c2ccccc2c2cc(CNCCSc3nnnn3-c3ccccc3)ccc21.Cl
InChIInChI=1S/C24H24N6S.ClH/c1-2-29-22-11-7-6-10-20(22)21-16-18(12-13-23(21)29)17-25-14-15-31-24-26-27-28-30(24)19-8-4-3-5-9-19;/h3-13,16,25H,2,14-15,17H2,1H3;1H
InChIKeyUSNJLGDSZQUABZ-UHFFFAOYSA-N
XLogP5.09
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17296091
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158621
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771

Frequently Asked Questions

What is the IUPAC name of N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333317) is N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCn1c2ccccc2c2cc(CNCCSc3nnnn3-c3ccccc3)ccc21.Cl.
What is the InChIKey of N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is USNJLGDSZQUABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S.ClH/c1-2-29-22-11-7-6-10-20(22)21-16-18(12-13-23(21)29)17-25-14-15-31-24-26-27-28-30(24)19-8-4-3-5-9-19;/h3-13,16,25H,2,14-15,17H2,1H3;1H.
What are the key properties of N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 465.03 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).