N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C17H26ClN5S — CID 17158692

IUPACN-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2SCCCNCC2CCCCC2)cc1
InChIInChI=1S/C17H25N5S.ClH/c1-3-8-15(9-4-1)14-18-12-7-13-23-17-19-20-21-22(17)16-10-5-2-6-11-16;/h2,5-6,10-11,15,18H,1,3-4,7-9,12-14H2;1H
InChIKeyKADMITNNBXNFEL-UHFFFAOYSA-N
MW367.95 g/mol
LogP3.74
Rot. Bonds8

About N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17158692) has the molecular formula C17H26ClN5S and a molecular weight of 367.95 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17158692
Molecular FormulaC17H26ClN5S
Molecular Weight367.95 g/mol
Exact Mass367.16
IUPAC NameN-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2SCCCNCC2CCCCC2)cc1
InChIInChI=1S/C17H25N5S.ClH/c1-3-8-15(9-4-1)14-18-12-7-13-23-17-19-20-21-22(17)16-10-5-2-6-11-16;/h2,5-6,10-11,15,18H,1,3-4,7-9,12-14H2;1H
InChIKeyKADMITNNBXNFEL-UHFFFAOYSA-N
XLogP3.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333681
3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17213637
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17123303
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 93073160
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17333417

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17158692) is N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is Cl.c1ccc(-n2nnnc2SCCCNCC2CCCCC2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is KADMITNNBXNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.ClH/c1-3-8-15(9-4-1)14-18-12-7-13-23-17-19-20-21-22(17)16-10-5-2-6-11-16;/h2,5-6,10-11,15,18H,1,3-4,7-9,12-14H2;1H.
What are the key properties of N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 367.95 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17158692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).